GENERAL INFO

Title: 000005045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 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: -1259.17307114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 4.6178 -0.0354 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6507 -149.1645 -164.4468 -21.1938 -19.0901 8.5896

JOB |

Energies

Energy Value Units
SCF Done: -1259.17303888 Eh
Zero-point correction 0.374779 Eh
Thermal correction to Energy 0.399717 Eh
Thermal correction to Enthalpy 0.400661 Eh
Thermal correction to Gibbs Free Energy 0.314461 Eh
Sum of electronic and zero-point Energies -1258.798260 Eh
Sum of electronic and thermal Energies -1258.773322 Eh
Sum of electronic and thermal Enthalpies -1258.772378 Eh
Sum of electronic and thermal Free Energies -1258.858578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8857 -4.2774 -1.6840 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0975 -144.1857 -168.2412 -26.6557 10.2005 -1.6377

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