GENERAL INFO

Title: 000231165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O8
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: -1483.69342583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5242 -170.0726 -176.3794 -10.5042 -0.0089 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1483.69342613 Eh
Zero-point correction 0.378763 Eh
Thermal correction to Energy 0.406804 Eh
Thermal correction to Enthalpy 0.407749 Eh
Thermal correction to Gibbs Free Energy 0.314814 Eh
Sum of electronic and zero-point Energies -1483.314663 Eh
Sum of electronic and thermal Energies -1483.286622 Eh
Sum of electronic and thermal Enthalpies -1483.285678 Eh
Sum of electronic and thermal Free Energies -1483.378612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0043 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.4017 -170.1949 -176.3793 -10.9395 0.0031 0.0003

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