GENERAL INFO

Title: 000048167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30656
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: -1183.06345251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4656 1.0202 0.3985 1.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4234 -155.3177 -155.8564 1.8806 -0.2225 5.5271

JOB |

Energies

Energy Value Units
SCF Done: -1183.06334738 Eh
Zero-point correction 0.363390 Eh
Thermal correction to Energy 0.386842 Eh
Thermal correction to Enthalpy 0.387786 Eh
Thermal correction to Gibbs Free Energy 0.304666 Eh
Sum of electronic and zero-point Energies -1182.699958 Eh
Sum of electronic and thermal Energies -1182.676505 Eh
Sum of electronic and thermal Enthalpies -1182.675561 Eh
Sum of electronic and thermal Free Energies -1182.758682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3252 -1.0666 0.4142 1.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1189 -154.7571 -155.5825 2.6266 1.0655 -5.4279

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