GENERAL INFO

Title: 000056440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36474
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: -1259.19981267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 -6.0892 2.6887 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5550 -154.5746 -167.0377 13.3321 -12.3974 4.3751

JOB |

Energies

Energy Value Units
SCF Done: -1259.19979684 Eh
Zero-point correction 0.377251 Eh
Thermal correction to Energy 0.400617 Eh
Thermal correction to Enthalpy 0.401561 Eh
Thermal correction to Gibbs Free Energy 0.322550 Eh
Sum of electronic and zero-point Energies -1258.822546 Eh
Sum of electronic and thermal Energies -1258.799180 Eh
Sum of electronic and thermal Enthalpies -1258.798236 Eh
Sum of electronic and thermal Free Energies -1258.877247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6693 -6.3865 2.1674 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7151 -156.7536 -165.9388 13.7525 -10.5803 5.6941

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