GENERAL INFO

Title: 000195820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 4 O 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: -1368.55941915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6320 -1.9313 1.4652 3.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2694 -163.7077 -182.6652 16.6759 37.3182 1.9243

JOB |

Energies

Energy Value Units
SCF Done: -1368.55931012 Eh
Zero-point correction 0.386660 Eh
Thermal correction to Energy 0.411455 Eh
Thermal correction to Enthalpy 0.412400 Eh
Thermal correction to Gibbs Free Energy 0.330219 Eh
Sum of electronic and zero-point Energies -1368.172650 Eh
Sum of electronic and thermal Energies -1368.147855 Eh
Sum of electronic and thermal Enthalpies -1368.146911 Eh
Sum of electronic and thermal Free Energies -1368.229091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6192 -1.7035 -1.7456 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4529 -163.4971 -182.4696 -21.7378 34.7109 1.0377

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