GENERAL INFO

Title: 000107465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1144.49769337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4273 -1.4208 0.0160 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2619 -144.1464 -163.8996 -4.6110 0.1399 -0.1844

JOB |

Energies

Energy Value Units
SCF Done: -1144.49769086 Eh
Zero-point correction 0.325697 Eh
Thermal correction to Energy 0.347144 Eh
Thermal correction to Enthalpy 0.348088 Eh
Thermal correction to Gibbs Free Energy 0.272352 Eh
Sum of electronic and zero-point Energies -1144.171994 Eh
Sum of electronic and thermal Energies -1144.150547 Eh
Sum of electronic and thermal Enthalpies -1144.149602 Eh
Sum of electronic and thermal Free Energies -1144.225338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4181 1.4236 0.0028 1.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2663 -144.2665 -163.9014 -4.4648 0.0119 0.0019

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