GENERAL INFO

Title: 000085466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54248
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: -948.776714620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4210 -0.5925 -0.0004 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6176 -113.3836 -119.7827 -12.4481 -0.0038 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -948.776720225 Eh
Zero-point correction 0.216587 Eh
Thermal correction to Energy 0.232066 Eh
Thermal correction to Enthalpy 0.233010 Eh
Thermal correction to Gibbs Free Energy 0.174962 Eh
Sum of electronic and zero-point Energies -948.560133 Eh
Sum of electronic and thermal Energies -948.544654 Eh
Sum of electronic and thermal Enthalpies -948.543710 Eh
Sum of electronic and thermal Free Energies -948.601758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4100 0.6530 0.0004 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2157 -113.8176 -119.7827 11.7507 0.0024 -0.0020

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