GENERAL INFO

Title: /49 49_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474999
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BN2O
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: -560.974017086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8044 -0.0000 0.1028 8.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9821 -67.4758 -82.9269 0.0002 3.0818 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -560.974017086 Eh
Zero-point correction 0.239240 Eh
Thermal correction to Energy 0.251156 Eh
Thermal correction to Enthalpy 0.252100 Eh
Thermal correction to Gibbs Free Energy 0.199878 Eh
Sum of electronic and zero-point Energies -560.734778 Eh
Sum of electronic and thermal Energies -560.722862 Eh
Sum of electronic and thermal Enthalpies -560.721917 Eh
Sum of electronic and thermal Free Energies -560.774139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8044 -0.0000 0.1028 8.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9821 -67.4758 -82.9269 0.0002 3.0818 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -561.581521498 Eh

Energy Value Units
HF -561.5815215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7678 -0.0001 0.0686 8.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2561 -67.7984 -83.4085 0.0005 3.2555 0.0000

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