GENERAL INFO

Title: 000018824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13285
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: -947.437957156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5689 -0.1406 -0.3571 4.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5675 -119.4508 -117.3796 21.8902 -8.7539 3.7500

JOB |

Energies

Energy Value Units
SCF Done: -947.437947618 Eh
Zero-point correction 0.192926 Eh
Thermal correction to Energy 0.208200 Eh
Thermal correction to Enthalpy 0.209144 Eh
Thermal correction to Gibbs Free Energy 0.148832 Eh
Sum of electronic and zero-point Energies -947.245022 Eh
Sum of electronic and thermal Energies -947.229748 Eh
Sum of electronic and thermal Enthalpies -947.228804 Eh
Sum of electronic and thermal Free Energies -947.289116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5834 -0.1258 0.0132 4.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1745 -120.4334 -115.0774 -23.6926 0.0192 0.0364

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