GENERAL INFO

Title: 000056754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4
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: -1067.88853291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0960 -1.0606 -0.9981 9.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5912 -135.8434 -153.1851 -11.4822 -6.1053 16.1966

JOB |

Energies

Energy Value Units
SCF Done: -1067.88853649 Eh
Zero-point correction 0.366807 Eh
Thermal correction to Energy 0.389170 Eh
Thermal correction to Enthalpy 0.390114 Eh
Thermal correction to Gibbs Free Energy 0.312540 Eh
Sum of electronic and zero-point Energies -1067.521729 Eh
Sum of electronic and thermal Energies -1067.499366 Eh
Sum of electronic and thermal Enthalpies -1067.498422 Eh
Sum of electronic and thermal Free Energies -1067.575997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8297 -2.6258 -0.0084 9.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5385 -129.7281 -162.8777 -12.0563 -0.3261 0.4109

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