GENERAL INFO

Title: 000259759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -762.470197068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0655 0.7927 -0.4570 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9529 -108.7941 -91.4636 0.7216 17.1457 -0.5003

JOB |

Energies

Energy Value Units
SCF Done: -762.470184758 Eh
Zero-point correction 0.228597 Eh
Thermal correction to Energy 0.244372 Eh
Thermal correction to Enthalpy 0.245317 Eh
Thermal correction to Gibbs Free Energy 0.183641 Eh
Sum of electronic and zero-point Energies -762.241587 Eh
Sum of electronic and thermal Energies -762.225812 Eh
Sum of electronic and thermal Enthalpies -762.224868 Eh
Sum of electronic and thermal Free Energies -762.286544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0808 0.5076 0.6026 7.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4976 -91.5192 -109.0038 -17.2092 1.1135 0.0844

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