GENERAL INFO

Title: 000200131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120316
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: -1139.51406306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 -1.3308 -0.0001 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4923 -135.9202 -161.4458 -10.1699 -0.0011 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1139.51406378 Eh
Zero-point correction 0.307062 Eh
Thermal correction to Energy 0.326416 Eh
Thermal correction to Enthalpy 0.327361 Eh
Thermal correction to Gibbs Free Energy 0.259917 Eh
Sum of electronic and zero-point Energies -1139.207002 Eh
Sum of electronic and thermal Energies -1139.187647 Eh
Sum of electronic and thermal Enthalpies -1139.186703 Eh
Sum of electronic and thermal Free Energies -1139.254147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 -1.3331 0.0001 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8635 -135.9368 -161.4458 10.0320 -0.0013 -0.0009

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