GENERAL INFO

Title: 000052598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4 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: -1218.20803436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0026 3.0814 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8079 -148.6697 -172.4246 36.0574 0.0268 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1218.20803247 Eh
Zero-point correction 0.373463 Eh
Thermal correction to Energy 0.399151 Eh
Thermal correction to Enthalpy 0.400095 Eh
Thermal correction to Gibbs Free Energy 0.316442 Eh
Sum of electronic and zero-point Energies -1217.834569 Eh
Sum of electronic and thermal Energies -1217.808881 Eh
Sum of electronic and thermal Enthalpies -1217.807937 Eh
Sum of electronic and thermal Free Energies -1217.891590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0017 3.0814 3.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9640 -148.5138 -172.2067 36.1820 -0.0225 0.0111

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