GENERAL INFO

Title: 000247736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149759
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: -762.461813489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7380 0.3097 0.3448 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7292 -113.1154 -108.8850 4.5981 2.9906 1.7890

JOB |

Energies

Energy Value Units
SCF Done: -762.461804992 Eh
Zero-point correction 0.229285 Eh
Thermal correction to Energy 0.245018 Eh
Thermal correction to Enthalpy 0.245962 Eh
Thermal correction to Gibbs Free Energy 0.184155 Eh
Sum of electronic and zero-point Energies -762.232520 Eh
Sum of electronic and thermal Energies -762.216787 Eh
Sum of electronic and thermal Enthalpies -762.215843 Eh
Sum of electronic and thermal Free Energies -762.277650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7601 -0.0833 0.2071 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0772 -113.0636 -109.5040 1.4635 -3.2038 1.8755

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