GENERAL INFO

Title: 000066502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 N 2 O 8
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: -1401.60273660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0094 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5923 -151.8768 -158.1984 -17.0339 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1401.60272074 Eh
Zero-point correction 0.255677 Eh
Thermal correction to Energy 0.278673 Eh
Thermal correction to Enthalpy 0.279617 Eh
Thermal correction to Gibbs Free Energy 0.200997 Eh
Sum of electronic and zero-point Energies -1401.347044 Eh
Sum of electronic and thermal Energies -1401.324048 Eh
Sum of electronic and thermal Enthalpies -1401.323104 Eh
Sum of electronic and thermal Free Energies -1401.401723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0094 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8738 -152.5982 -158.1978 17.1396 0.0009 0.0000

Report data Creative Commons License
This HTML file Creative Commons License