GENERAL INFO

Title: 000096315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64416
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: -1023.65215308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1029 -133.2225 -133.2193 0.0000 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1023.65215309 Eh
Zero-point correction 0.205729 Eh
Thermal correction to Energy 0.222288 Eh
Thermal correction to Enthalpy 0.223232 Eh
Thermal correction to Gibbs Free Energy 0.160366 Eh
Sum of electronic and zero-point Energies -1023.446424 Eh
Sum of electronic and thermal Energies -1023.429865 Eh
Sum of electronic and thermal Enthalpies -1023.428921 Eh
Sum of electronic and thermal Free Energies -1023.491787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1029 -133.2225 -133.2194 0.0000 -0.0003 0.0000

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