GENERAL INFO

Title: 000184577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112573
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: -1023.49461216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1943 -8.3312 0.0034 8.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4415 -124.2220 -126.2883 -4.2346 -0.0021 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1023.49461792 Eh
Zero-point correction 0.205899 Eh
Thermal correction to Energy 0.221793 Eh
Thermal correction to Enthalpy 0.222737 Eh
Thermal correction to Gibbs Free Energy 0.161720 Eh
Sum of electronic and zero-point Energies -1023.288719 Eh
Sum of electronic and thermal Energies -1023.272825 Eh
Sum of electronic and thermal Enthalpies -1023.271881 Eh
Sum of electronic and thermal Free Energies -1023.332898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1401 8.3453 -0.0034 8.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3957 -122.9545 -126.2884 4.3673 0.0016 0.0132

Report data Creative Commons License
This HTML file Creative Commons License