GENERAL INFO

Title: 000088430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1179.49653290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4569 5.6643 0.1033 5.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9690 -143.9130 -152.9764 -23.7315 -0.3152 -3.7028

JOB |

Energies

Energy Value Units
SCF Done: -1179.49652186 Eh
Zero-point correction 0.295127 Eh
Thermal correction to Energy 0.315323 Eh
Thermal correction to Enthalpy 0.316268 Eh
Thermal correction to Gibbs Free Energy 0.246472 Eh
Sum of electronic and zero-point Energies -1179.201395 Eh
Sum of electronic and thermal Energies -1179.181198 Eh
Sum of electronic and thermal Enthalpies -1179.180254 Eh
Sum of electronic and thermal Free Energies -1179.250050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4395 -5.6572 0.3268 5.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1477 -143.6004 -153.2350 -23.6050 1.5473 3.2068

Report data Creative Commons License
This HTML file Creative Commons License