GENERAL INFO

Title: /4 4_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474774
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H8BN3O2
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: -686.578131694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7062 0.0000 -1.8098 7.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0303 -102.5824 -86.6947 -0.0006 -3.7586 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -686.578131694 Eh
Zero-point correction 0.167794 Eh
Thermal correction to Energy 0.180606 Eh
Thermal correction to Enthalpy 0.181550 Eh
Thermal correction to Gibbs Free Energy 0.126202 Eh
Sum of electronic and zero-point Energies -686.410338 Eh
Sum of electronic and thermal Energies -686.397526 Eh
Sum of electronic and thermal Enthalpies -686.396582 Eh
Sum of electronic and thermal Free Energies -686.451930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7062 0.0000 -1.8098 7.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0303 -102.5824 -86.6947 -0.0006 -3.7586 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -687.333040451 Eh

Energy Value Units
HF -687.3330405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6364 0.0000 -1.8077 7.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6561 -103.9879 -87.2134 -0.0006 -3.8180 0.0010

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