GENERAL INFO

Title: 000032355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 2
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: -837.688721540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8404 -5.9393 -0.4307 6.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8058 -112.8416 -106.8701 3.7326 4.3031 4.1331

JOB |

Energies

Energy Value Units
SCF Done: -837.688719450 Eh
Zero-point correction 0.237694 Eh
Thermal correction to Energy 0.252787 Eh
Thermal correction to Enthalpy 0.253731 Eh
Thermal correction to Gibbs Free Energy 0.193683 Eh
Sum of electronic and zero-point Energies -837.451025 Eh
Sum of electronic and thermal Energies -837.435932 Eh
Sum of electronic and thermal Enthalpies -837.434988 Eh
Sum of electronic and thermal Free Energies -837.495036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7967 -5.1393 -1.6438 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9157 -113.1342 -104.9307 1.5316 4.0874 2.8095

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