GENERAL INFO

Title: 000034312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21324
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: -837.698238828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2854 1.4863 1.7288 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7256 -118.8284 -107.7172 -3.1560 7.0216 2.1823

JOB |

Energies

Energy Value Units
SCF Done: -837.698237711 Eh
Zero-point correction 0.237483 Eh
Thermal correction to Energy 0.252498 Eh
Thermal correction to Enthalpy 0.253442 Eh
Thermal correction to Gibbs Free Energy 0.195468 Eh
Sum of electronic and zero-point Energies -837.460754 Eh
Sum of electronic and thermal Energies -837.445740 Eh
Sum of electronic and thermal Enthalpies -837.444796 Eh
Sum of electronic and thermal Free Energies -837.502770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2529 1.4869 1.8068 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8435 -118.9550 -107.7388 -3.2525 6.7398 1.9550

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