GENERAL INFO

Title: 000148265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80340
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: -948.789335583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0680 -0.6684 0.0052 6.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8047 -119.1747 -119.7106 -20.0932 0.0026 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -948.789329239 Eh
Zero-point correction 0.216391 Eh
Thermal correction to Energy 0.231796 Eh
Thermal correction to Enthalpy 0.232741 Eh
Thermal correction to Gibbs Free Energy 0.174955 Eh
Sum of electronic and zero-point Energies -948.572938 Eh
Sum of electronic and thermal Energies -948.557533 Eh
Sum of electronic and thermal Enthalpies -948.556589 Eh
Sum of electronic and thermal Free Energies -948.614374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0582 -0.7531 0.0054 6.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4268 -118.6321 -119.7109 -20.5548 0.0064 -0.0062

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