GENERAL INFO

Title: 000095272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -859.734066774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 -0.7979 0.1918 0.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3559 -104.0099 -120.1063 0.7822 -1.8535 3.6839

JOB |

Energies

Energy Value Units
SCF Done: -859.734089748 Eh
Zero-point correction 0.255112 Eh
Thermal correction to Energy 0.270689 Eh
Thermal correction to Enthalpy 0.271633 Eh
Thermal correction to Gibbs Free Energy 0.211273 Eh
Sum of electronic and zero-point Energies -859.478978 Eh
Sum of electronic and thermal Energies -859.463401 Eh
Sum of electronic and thermal Enthalpies -859.462457 Eh
Sum of electronic and thermal Free Energies -859.522817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 0.7863 -0.2486 0.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3330 -103.5510 -120.5605 -0.5623 1.8407 2.5693

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