GENERAL INFO

Title: /97 97_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476113
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H25BNO5
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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

JOB |

Energies

Energy Value Units
SCF Done: -965.132421150 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6641 3.7290 3.0008 6.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0198 -133.6794 -118.8595 -10.0065 -14.5349 -3.7352

JOB |

Energies

Energy Value Units
SCF Done: -965.132421150 Eh
Zero-point correction 0.387445 Eh
Thermal correction to Energy 0.409883 Eh
Thermal correction to Enthalpy 0.410828 Eh
Thermal correction to Gibbs Free Energy 0.332185 Eh
Sum of electronic and zero-point Energies -964.744976 Eh
Sum of electronic and thermal Energies -964.722538 Eh
Sum of electronic and thermal Enthalpies -964.721594 Eh
Sum of electronic and thermal Free Energies -964.800236 Eh

Spin

S^2

S**2 before annihilation = 0.7606

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6641 3.7290 3.0008 6.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0198 -133.6793 -118.8595 -10.0064 -14.5348 -3.7352

JOB |

Energies

Energy Value Units
SCF Done: -966.208373817 Eh

Energy Value Units
HF -966.2083738 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6189 3.6233 3.0990 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1466 -134.7211 -119.5811 -10.2271 -14.4918 -3.5604

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