GENERAL INFO

Title: 000122458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91950
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: -948.773210243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0372 -0.3567 0.0032 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7920 -116.7262 -119.8437 -7.7190 -0.0022 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -948.773246273 Eh
Zero-point correction 0.216587 Eh
Thermal correction to Energy 0.232367 Eh
Thermal correction to Enthalpy 0.233311 Eh
Thermal correction to Gibbs Free Energy 0.174643 Eh
Sum of electronic and zero-point Energies -948.556659 Eh
Sum of electronic and thermal Energies -948.540880 Eh
Sum of electronic and thermal Enthalpies -948.539935 Eh
Sum of electronic and thermal Free Energies -948.598603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0456 -0.3050 0.0034 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1262 -116.2835 -119.8447 -9.0958 -0.0034 -0.0026

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