GENERAL INFO

Title: 000067194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -948.774149979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7289 -1.5936 -0.6742 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4922 -111.3430 -118.1894 -7.4871 -4.1471 0.9957

JOB |

Energies

Energy Value Units
SCF Done: -948.774150040 Eh
Zero-point correction 0.217799 Eh
Thermal correction to Energy 0.233717 Eh
Thermal correction to Enthalpy 0.234662 Eh
Thermal correction to Gibbs Free Energy 0.175870 Eh
Sum of electronic and zero-point Energies -948.556351 Eh
Sum of electronic and thermal Energies -948.540433 Eh
Sum of electronic and thermal Enthalpies -948.539489 Eh
Sum of electronic and thermal Free Energies -948.598280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7407 -1.5611 0.6845 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2127 -111.5224 -118.1671 7.0082 -4.1635 -0.9863

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