GENERAL INFO

Title: /102 102_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476216
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BN2
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: -484.649900241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0098 -0.0247 -0.0001 6.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7966 -57.7227 -77.2540 -0.2556 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -484.649900241 Eh
Zero-point correction 0.208449 Eh
Thermal correction to Energy 0.219875 Eh
Thermal correction to Enthalpy 0.220819 Eh
Thermal correction to Gibbs Free Energy 0.171139 Eh
Sum of electronic and zero-point Energies -484.441451 Eh
Sum of electronic and thermal Energies -484.430025 Eh
Sum of electronic and thermal Enthalpies -484.429081 Eh
Sum of electronic and thermal Free Energies -484.478761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0097 -0.0247 -0.0001 6.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7966 -57.7227 -77.2540 -0.2556 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -485.164697816 Eh

Energy Value Units
HF -485.1646978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8805 -0.0669 -0.0001 5.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8858 -58.2265 -77.5946 -0.1211 0.0008 0.0000

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