GENERAL INFO

Title: /127 127_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476762
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: -252.618059391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3619 -1.2531 -0.0008 8.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2698 -30.8270 -41.1044 2.2872 0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -252.618059391 Eh
Zero-point correction 0.104947 Eh
Thermal correction to Energy 0.110672 Eh
Thermal correction to Enthalpy 0.111616 Eh
Thermal correction to Gibbs Free Energy 0.075853 Eh
Sum of electronic and zero-point Energies -252.513113 Eh
Sum of electronic and thermal Energies -252.507388 Eh
Sum of electronic and thermal Enthalpies -252.506444 Eh
Sum of electronic and thermal Free Energies -252.542206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3619 -1.2531 -0.0008 8.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2698 -30.8270 -41.1044 2.2872 0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -252.893907121 Eh

Energy Value Units
HF -252.8939071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1909 -1.2373 -0.0008 8.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1645 -31.0249 -41.5924 2.1959 0.0002 0.0008

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