GENERAL INFO

Title: /65 65_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475379
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H28BN2O2
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: -872.356279313 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1024 5.3637 -0.0859 6.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7392 -125.8457 -114.5334 15.3985 -3.5151 1.1989

JOB |

Energies

Energy Value Units
SCF Done: -872.356279313 Eh
Zero-point correction 0.422784 Eh
Thermal correction to Energy 0.445825 Eh
Thermal correction to Enthalpy 0.446769 Eh
Thermal correction to Gibbs Free Energy 0.370683 Eh
Sum of electronic and zero-point Energies -871.933495 Eh
Sum of electronic and thermal Energies -871.910455 Eh
Sum of electronic and thermal Enthalpies -871.909511 Eh
Sum of electronic and thermal Free Energies -871.985597 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1024 5.3637 -0.0859 6.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7392 -125.8457 -114.5334 15.3985 -3.5151 1.1989

JOB |

Energies

Energy Value Units
SCF Done: -873.304223979 Eh

Energy Value Units
HF -873.304224 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7753 5.3387 -0.1261 6.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6762 -127.0677 -115.5226 15.7672 -3.8189 1.2872

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