GENERAL INFO

Title: 000200750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 N 4 O 1
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: -1139.51205779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9241 -1.1146 0.0000 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8464 -135.7377 -161.4283 8.4615 -0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1139.51206668 Eh
Zero-point correction 0.306782 Eh
Thermal correction to Energy 0.326208 Eh
Thermal correction to Enthalpy 0.327152 Eh
Thermal correction to Gibbs Free Energy 0.259376 Eh
Sum of electronic and zero-point Energies -1139.205284 Eh
Sum of electronic and thermal Energies -1139.185859 Eh
Sum of electronic and thermal Enthalpies -1139.184915 Eh
Sum of electronic and thermal Free Energies -1139.252691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9127 -1.1339 0.0000 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3997 -135.6042 -161.4282 8.5046 -0.0004 -0.0007

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