GENERAL INFO

Title: 000099765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1182.91243685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0302 1.5770 -2.5063 8.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6434 -143.8277 -141.8118 4.3261 -3.8613 3.6895

JOB |

Energies

Energy Value Units
SCF Done: -1182.91245603 Eh
Zero-point correction 0.358672 Eh
Thermal correction to Energy 0.382536 Eh
Thermal correction to Enthalpy 0.383480 Eh
Thermal correction to Gibbs Free Energy 0.304444 Eh
Sum of electronic and zero-point Energies -1182.553784 Eh
Sum of electronic and thermal Energies -1182.529920 Eh
Sum of electronic and thermal Enthalpies -1182.528976 Eh
Sum of electronic and thermal Free Energies -1182.608012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0314 -1.7029 2.4186 8.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4028 -143.7850 -141.7408 -4.6823 2.9913 3.5581

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