GENERAL INFO

Title: 000061378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44870
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: -948.528334153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5001 -127.8024 -116.9874 33.2558 -4.0282 -1.2362

JOB |

Energies

Energy Value Units
SCF Done: -948.528285559 Eh
Zero-point correction 0.213442 Eh
Thermal correction to Energy 0.230126 Eh
Thermal correction to Enthalpy 0.231070 Eh
Thermal correction to Gibbs Free Energy 0.166102 Eh
Sum of electronic and zero-point Energies -948.314844 Eh
Sum of electronic and thermal Energies -948.298160 Eh
Sum of electronic and thermal Enthalpies -948.297216 Eh
Sum of electronic and thermal Free Energies -948.362184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7836 -118.3181 -117.1883 35.9654 -1.7119 -1.9970

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