GENERAL INFO

Title: 000184573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112582
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: -1023.48862376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5240 -9.3761 -0.0193 10.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9045 -130.2571 -126.3550 -4.2002 -0.0168 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -1023.48863649 Eh
Zero-point correction 0.205727 Eh
Thermal correction to Energy 0.221710 Eh
Thermal correction to Enthalpy 0.222654 Eh
Thermal correction to Gibbs Free Energy 0.159924 Eh
Sum of electronic and zero-point Energies -1023.282909 Eh
Sum of electronic and thermal Energies -1023.266926 Eh
Sum of electronic and thermal Enthalpies -1023.265982 Eh
Sum of electronic and thermal Free Energies -1023.328712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9554 9.5704 0.0001 10.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2983 -128.9286 -126.3550 3.4380 0.0081 0.0009

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