GENERAL INFO

Title: /113 113_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476454
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H10BN3
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: -347.168906606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2072 -4.8235 -0.0005 4.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0445 -63.8514 -51.2303 -6.1017 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -347.168906606 Eh
Zero-point correction 0.149136 Eh
Thermal correction to Energy 0.157874 Eh
Thermal correction to Enthalpy 0.158818 Eh
Thermal correction to Gibbs Free Energy 0.115790 Eh
Sum of electronic and zero-point Energies -347.019771 Eh
Sum of electronic and thermal Energies -347.011033 Eh
Sum of electronic and thermal Enthalpies -347.010089 Eh
Sum of electronic and thermal Free Energies -347.053116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2072 -4.8235 -0.0005 4.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0445 -63.8514 -51.2303 -6.1017 -0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -347.547777344 Eh

Energy Value Units
HF -347.5477773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1980 -4.7295 -0.0005 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4749 -63.9850 -51.6429 -6.2644 -0.0001 -0.0011

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