GENERAL INFO

Title: /93 93_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476028
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BP
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.10458684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 -5.3489 5.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3161 -113.3703 -137.3247 0.0008 -0.0097 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1062.10458684 Eh
Zero-point correction 0.308118 Eh
Thermal correction to Energy 0.325961 Eh
Thermal correction to Enthalpy 0.326905 Eh
Thermal correction to Gibbs Free Energy 0.259913 Eh
Sum of electronic and zero-point Energies -1061.796469 Eh
Sum of electronic and thermal Energies -1061.778626 Eh
Sum of electronic and thermal Enthalpies -1061.777682 Eh
Sum of electronic and thermal Free Energies -1061.844674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 -5.3489 5.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3161 -113.3702 -137.3247 0.0008 -0.0097 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1062.98605672 Eh

Energy Value Units
HF -1062.9860567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0008 -5.2185 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5761 -113.6307 -137.2527 0.0006 -0.0094 0.0052

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