GENERAL INFO

Title: /128 128_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476784
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H7BN2
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: -252.597958326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1165 -1.3859 -0.0005 6.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6449 -29.4108 -41.2276 0.4525 -0.0020 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -252.597958326 Eh
Zero-point correction 0.104653 Eh
Thermal correction to Energy 0.109631 Eh
Thermal correction to Enthalpy 0.110575 Eh
Thermal correction to Gibbs Free Energy 0.076522 Eh
Sum of electronic and zero-point Energies -252.493305 Eh
Sum of electronic and thermal Energies -252.488327 Eh
Sum of electronic and thermal Enthalpies -252.487383 Eh
Sum of electronic and thermal Free Energies -252.521437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1165 -1.3859 -0.0005 6.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6449 -29.4108 -41.2276 0.4525 -0.0020 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -252.874092376 Eh

Energy Value Units
HF -252.8740924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0209 -1.2892 -0.0006 6.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3647 -29.5931 -41.6448 0.4222 -0.0023 -0.0003

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