GENERAL INFO

Title: 000207045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1063.99113576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 5.6205 0.4326 5.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1845 -140.3475 -133.9017 4.4703 -1.1255 -0.6757

JOB |

Energies

Energy Value Units
SCF Done: -1063.99112004 Eh
Zero-point correction 0.252930 Eh
Thermal correction to Energy 0.272382 Eh
Thermal correction to Enthalpy 0.273326 Eh
Thermal correction to Gibbs Free Energy 0.200481 Eh
Sum of electronic and zero-point Energies -1063.738190 Eh
Sum of electronic and thermal Energies -1063.718738 Eh
Sum of electronic and thermal Enthalpies -1063.717794 Eh
Sum of electronic and thermal Free Energies -1063.790639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7536 -5.4008 -1.9863 5.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8389 -136.9075 -134.6903 -10.7203 -1.7905 -1.7853

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