GENERAL INFO

Title: /1st_Condensation 1o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C16H25BNO4
Calculation type: Geometry optimization Minimum
Method(s): UM06 UM062X UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1004.77553633 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8468 3.3366 -0.3868 5.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7281 -126.4554 -132.3492 2.5712 1.6376 -3.8213

JOB |

Energies

Energy Value Units
SCF Done: -1004.77553633 Eh
Zero-point correction 0.394550 Eh
Thermal correction to Energy 0.418483 Eh
Thermal correction to Enthalpy 0.419427 Eh
Thermal correction to Gibbs Free Energy 0.339942 Eh
Sum of electronic and zero-point Energies -1004.380986 Eh
Sum of electronic and thermal Energies -1004.357054 Eh
Sum of electronic and thermal Enthalpies -1004.356109 Eh
Sum of electronic and thermal Free Energies -1004.435595 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8468 3.3366 -0.3868 5.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7281 -126.4554 -132.3492 2.5712 1.6376 -3.8213

JOB |

Energies

Energy Value Units
SCF Done: -1005.01299947 Eh

Energy Value Units
HF -1005.0129995 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7495 3.2809 -0.4126 5.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4836 -126.8363 -132.5475 2.2411 1.6381 -3.9759

JOB |

Energies

Energy Value Units
SCF Done: -1005.27342545 Eh

Energy Value Units
HF -1005.2734254 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7648 3.4182 -0.3944 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2136 -126.5026 -132.8449 2.1773 1.7900 -4.4098

JOB |

Energies

Energy Value Units
SCF Done: -1004.51091524 Eh

Energy Value Units
HF -1004.5109152 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7866 3.3924 -0.3899 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4559 -125.9893 -132.1476 2.0982 1.8375 -4.5588

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