GENERAL INFO

Title: 000105753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1049.99110013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 5.8966 0.0039 5.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9506 -134.4820 -150.5437 -16.4361 -0.0078 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1049.99110387 Eh
Zero-point correction 0.283488 Eh
Thermal correction to Energy 0.301690 Eh
Thermal correction to Enthalpy 0.302635 Eh
Thermal correction to Gibbs Free Energy 0.235723 Eh
Sum of electronic and zero-point Energies -1049.707616 Eh
Sum of electronic and thermal Energies -1049.689413 Eh
Sum of electronic and thermal Enthalpies -1049.688469 Eh
Sum of electronic and thermal Free Energies -1049.755381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1279 -5.8959 -0.0039 5.8972

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1590 -133.8817 -150.5440 16.4414 0.0078 -0.0134

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