GENERAL INFO

Title: 000018156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -947.511371319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4242 -0.0001 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6002 -112.0880 -124.4200 0.0014 -8.6749 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -947.511371603 Eh
Zero-point correction 0.191802 Eh
Thermal correction to Energy 0.207732 Eh
Thermal correction to Enthalpy 0.208676 Eh
Thermal correction to Gibbs Free Energy 0.146930 Eh
Sum of electronic and zero-point Energies -947.319570 Eh
Sum of electronic and thermal Energies -947.303640 Eh
Sum of electronic and thermal Enthalpies -947.302695 Eh
Sum of electronic and thermal Free Energies -947.364442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4242 -0.0001 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6513 -112.0969 -124.3688 0.0003 8.8001 0.0004

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