GENERAL INFO

Title: 000150353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100001
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: -1176.93011408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 0.0020 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7038 -121.2881 -150.4036 -6.4142 -0.0007 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1176.93017309 Eh
Zero-point correction 0.252058 Eh
Thermal correction to Energy 0.269023 Eh
Thermal correction to Enthalpy 0.269967 Eh
Thermal correction to Gibbs Free Energy 0.206986 Eh
Sum of electronic and zero-point Energies -1176.678116 Eh
Sum of electronic and thermal Energies -1176.661150 Eh
Sum of electronic and thermal Enthalpies -1176.660206 Eh
Sum of electronic and thermal Free Energies -1176.723187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 0.0020 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9064 -121.0815 -150.4050 -4.4876 -0.0007 -0.0044

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