GENERAL INFO

Title: 000066475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1329.43408901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4581 -169.4250 -171.6160 -0.0008 -0.0004 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1329.43408901 Eh
Zero-point correction 0.280494 Eh
Thermal correction to Energy 0.300633 Eh
Thermal correction to Enthalpy 0.301577 Eh
Thermal correction to Gibbs Free Energy 0.232270 Eh
Sum of electronic and zero-point Energies -1329.153595 Eh
Sum of electronic and thermal Energies -1329.133456 Eh
Sum of electronic and thermal Enthalpies -1329.132512 Eh
Sum of electronic and thermal Free Energies -1329.201819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4581 -169.4250 -171.6160 0.0007 -0.0004 0.0031

Report data Creative Commons License
This HTML file Creative Commons License