GENERAL INFO

Title: 000073920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -1177.10819302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9268 -168.5168 -150.3117 30.3082 -0.0045 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1177.10818827 Eh
Zero-point correction 0.253977 Eh
Thermal correction to Energy 0.272656 Eh
Thermal correction to Enthalpy 0.273600 Eh
Thermal correction to Gibbs Free Energy 0.206664 Eh
Sum of electronic and zero-point Energies -1176.854212 Eh
Sum of electronic and thermal Energies -1176.835532 Eh
Sum of electronic and thermal Enthalpies -1176.834588 Eh
Sum of electronic and thermal Free Energies -1176.901525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1382 -168.3056 -150.3117 30.5765 -0.0045 0.0055

Report data Creative Commons License
This HTML file Creative Commons License