GENERAL INFO

Title: 000182372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1221.06587348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0975 1.4409 -0.6124 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3552 -140.7725 -153.8145 6.7237 4.9609 10.3243

JOB |

Energies

Energy Value Units
SCF Done: -1221.06585409 Eh
Zero-point correction 0.365491 Eh
Thermal correction to Energy 0.390828 Eh
Thermal correction to Enthalpy 0.391772 Eh
Thermal correction to Gibbs Free Energy 0.306414 Eh
Sum of electronic and zero-point Energies -1220.700363 Eh
Sum of electronic and thermal Energies -1220.675026 Eh
Sum of electronic and thermal Enthalpies -1220.674082 Eh
Sum of electronic and thermal Free Energies -1220.759440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3203 -0.5583 -0.5113 4.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3854 -135.5055 -156.4900 7.9192 -1.0387 -8.4453

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