GENERAL INFO

Title: 000266682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.510552077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3852 -0.0769 -4.2652 4.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2451 -86.9797 -101.5650 2.0056 11.8856 7.9499

JOB |

Energies

Energy Value Units
SCF Done: -724.510558236 Eh
Zero-point correction 0.227810 Eh
Thermal correction to Energy 0.241698 Eh
Thermal correction to Enthalpy 0.242642 Eh
Thermal correction to Gibbs Free Energy 0.185456 Eh
Sum of electronic and zero-point Energies -724.282749 Eh
Sum of electronic and thermal Energies -724.268860 Eh
Sum of electronic and thermal Enthalpies -724.267916 Eh
Sum of electronic and thermal Free Energies -724.325102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 -0.1827 4.2701 4.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2372 -88.8516 -101.8418 -0.8205 13.7895 -0.8661

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