GENERAL INFO

Title: 000117002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -838.553754180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -4.8967 0.0118 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0799 -108.0720 -114.2040 0.0509 18.4097 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -838.553732225 Eh
Zero-point correction 0.250058 Eh
Thermal correction to Energy 0.269913 Eh
Thermal correction to Enthalpy 0.270857 Eh
Thermal correction to Gibbs Free Energy 0.198951 Eh
Sum of electronic and zero-point Energies -838.303674 Eh
Sum of electronic and thermal Energies -838.283820 Eh
Sum of electronic and thermal Enthalpies -838.282875 Eh
Sum of electronic and thermal Free Energies -838.354782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 -4.8972 -0.0175 4.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8011 -109.4714 -112.4828 -0.0814 20.3361 -0.0020

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