GENERAL INFO

Title: 000138884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71721
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: -1259.14378541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8792 -0.0001 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8982 -158.2947 -171.4623 0.0000 4.1722 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1259.14378526 Eh
Zero-point correction 0.373283 Eh
Thermal correction to Energy 0.398689 Eh
Thermal correction to Enthalpy 0.399634 Eh
Thermal correction to Gibbs Free Energy 0.314384 Eh
Sum of electronic and zero-point Energies -1258.770502 Eh
Sum of electronic and thermal Energies -1258.745096 Eh
Sum of electronic and thermal Enthalpies -1258.744152 Eh
Sum of electronic and thermal Free Energies -1258.829401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8792 0.0000 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8937 -158.1716 -171.4670 -0.0001 4.1197 -0.0002

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