GENERAL INFO

Title: 000149119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84297
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: -1023.49220921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.5137 0.0003 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6433 -118.5758 -126.3176 0.0039 0.0112 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1023.49220921 Eh
Zero-point correction 0.205848 Eh
Thermal correction to Energy 0.221779 Eh
Thermal correction to Enthalpy 0.222724 Eh
Thermal correction to Gibbs Free Energy 0.161665 Eh
Sum of electronic and zero-point Energies -1023.286361 Eh
Sum of electronic and thermal Energies -1023.270430 Eh
Sum of electronic and thermal Enthalpies -1023.269486 Eh
Sum of electronic and thermal Free Energies -1023.330544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.5137 -0.0003 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6433 -117.8111 -126.3176 -0.0003 -0.0112 -0.0020

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