GENERAL INFO

Title: 000257770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
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: -1182.99349877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -3.7735 0.7181 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7522 -143.8453 -148.7384 -0.8629 -5.9256 -0.7127

JOB |

Energies

Energy Value Units
SCF Done: -1182.99345268 Eh
Zero-point correction 0.358413 Eh
Thermal correction to Energy 0.381804 Eh
Thermal correction to Enthalpy 0.382748 Eh
Thermal correction to Gibbs Free Energy 0.298989 Eh
Sum of electronic and zero-point Energies -1182.635039 Eh
Sum of electronic and thermal Energies -1182.611649 Eh
Sum of electronic and thermal Enthalpies -1182.610705 Eh
Sum of electronic and thermal Free Energies -1182.694464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 3.8418 0.0063 3.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7476 -144.9891 -148.8300 0.0548 5.9802 -0.0474

Report data Creative Commons License
This HTML file Creative Commons License