GENERAL INFO

Title: /39 39_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474754
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H10BN
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: -313.938046224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0241 -3.6355 -0.0003 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9954 -49.5410 -53.2566 -9.0079 -0.0006 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -313.938046224 Eh
Zero-point correction 0.150785 Eh
Thermal correction to Energy 0.158181 Eh
Thermal correction to Enthalpy 0.159125 Eh
Thermal correction to Gibbs Free Energy 0.119630 Eh
Sum of electronic and zero-point Energies -313.787261 Eh
Sum of electronic and thermal Energies -313.779866 Eh
Sum of electronic and thermal Enthalpies -313.778921 Eh
Sum of electronic and thermal Free Energies -313.818417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0241 -3.6355 -0.0003 6.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9954 -49.5410 -53.2566 -9.0079 -0.0006 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -314.275276700 Eh

Energy Value Units
HF -314.2752767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9720 -3.5692 -0.0003 6.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0394 -49.5104 -53.6414 -8.8248 -0.0006 -0.0001

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