GENERAL INFO

Title: 000153928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97974
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: -1259.08079916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0726 3.0232 -0.2375 3.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6622 -143.1685 -158.3683 -1.5324 -2.5047 4.6304

JOB |

Energies

Energy Value Units
SCF Done: -1259.08078429 Eh
Zero-point correction 0.371321 Eh
Thermal correction to Energy 0.396748 Eh
Thermal correction to Enthalpy 0.397692 Eh
Thermal correction to Gibbs Free Energy 0.315980 Eh
Sum of electronic and zero-point Energies -1258.709463 Eh
Sum of electronic and thermal Energies -1258.684037 Eh
Sum of electronic and thermal Enthalpies -1258.683092 Eh
Sum of electronic and thermal Free Energies -1258.764804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 -3.0294 0.1302 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6343 -144.0101 -158.0381 1.4842 2.5520 5.1440

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