GENERAL INFO

Title: 000149706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: -1023.45945780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0910 1.8567 -0.0001 8.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9949 -108.3489 -136.2616 5.4345 0.0016 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -1023.45945888 Eh
Zero-point correction 0.204120 Eh
Thermal correction to Energy 0.218991 Eh
Thermal correction to Enthalpy 0.219936 Eh
Thermal correction to Gibbs Free Energy 0.161886 Eh
Sum of electronic and zero-point Energies -1023.255339 Eh
Sum of electronic and thermal Energies -1023.240468 Eh
Sum of electronic and thermal Enthalpies -1023.239523 Eh
Sum of electronic and thermal Free Energies -1023.297573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0869 1.8745 -0.0004 8.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1714 -108.2908 -136.2616 -5.1051 0.0029 -0.0251

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