GENERAL INFO

Title: 000011471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7191
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: -948.676596545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.6730 -0.0001 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1939 -105.8732 -120.7550 -0.0006 0.7332 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -948.676596060 Eh
Zero-point correction 0.212472 Eh
Thermal correction to Energy 0.228218 Eh
Thermal correction to Enthalpy 0.229162 Eh
Thermal correction to Gibbs Free Energy 0.167298 Eh
Sum of electronic and zero-point Energies -948.464124 Eh
Sum of electronic and thermal Energies -948.448378 Eh
Sum of electronic and thermal Enthalpies -948.447434 Eh
Sum of electronic and thermal Free Energies -948.509298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.6730 -0.0003 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1916 -105.9915 -120.7572 -0.0004 -0.7293 0.0064

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