GENERAL INFO

Title: 000150723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99767
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: -1049.91793162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6645 3.7824 0.0103 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0907 -129.8701 -155.7302 11.2853 0.0109 -0.0368

JOB |

Energies

Energy Value Units
SCF Done: -1049.91792871 Eh
Zero-point correction 0.284733 Eh
Thermal correction to Energy 0.302009 Eh
Thermal correction to Enthalpy 0.302953 Eh
Thermal correction to Gibbs Free Energy 0.239267 Eh
Sum of electronic and zero-point Energies -1049.633196 Eh
Sum of electronic and thermal Energies -1049.615920 Eh
Sum of electronic and thermal Enthalpies -1049.614975 Eh
Sum of electronic and thermal Free Energies -1049.678661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6562 -3.7860 -0.0103 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9084 -129.5345 -155.7301 -11.0186 -0.0101 -0.0355

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