GENERAL INFO

Title: 000081991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -914.913393882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0405 -7.7829 0.0365 7.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3591 -130.9161 -107.1691 -0.3355 7.8011 0.1481

JOB |

Energies

Energy Value Units
SCF Done: -914.913341311 Eh
Zero-point correction 0.267190 Eh
Thermal correction to Energy 0.286015 Eh
Thermal correction to Enthalpy 0.286960 Eh
Thermal correction to Gibbs Free Energy 0.216417 Eh
Sum of electronic and zero-point Energies -914.646151 Eh
Sum of electronic and thermal Energies -914.627326 Eh
Sum of electronic and thermal Enthalpies -914.626382 Eh
Sum of electronic and thermal Free Energies -914.696924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 7.7834 -0.0026 7.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9610 -134.6992 -106.5696 0.0058 1.6712 0.0230

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