GENERAL INFO

Title: /100 100_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474100
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H12BO3P
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: -712.942395938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 1.0579 -4.2616 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3217 -54.2029 -66.1860 1.5031 -1.7099 3.9146

JOB |

Energies

Energy Value Units
SCF Done: -712.942395938 Eh
Zero-point correction 0.161140 Eh
Thermal correction to Energy 0.173447 Eh
Thermal correction to Enthalpy 0.174391 Eh
Thermal correction to Gibbs Free Energy 0.122599 Eh
Sum of electronic and zero-point Energies -712.781256 Eh
Sum of electronic and thermal Energies -712.768949 Eh
Sum of electronic and thermal Enthalpies -712.768005 Eh
Sum of electronic and thermal Free Energies -712.819797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 1.0579 -4.2616 4.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3217 -54.2029 -66.1860 1.5031 -1.7099 3.9146

JOB |

Energies

Energy Value Units
SCF Done: -713.517132834 Eh

Energy Value Units
HF -713.5171328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 1.1221 -4.1414 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9379 -54.6182 -66.1172 1.4054 -1.6890 3.8077

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