GENERAL INFO

Title: 000235412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O4
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: -951.087764768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0868 2.9083 -0.3416 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9581 -138.1856 -112.9641 7.5558 1.3920 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -951.087780916 Eh
Zero-point correction 0.258728 Eh
Thermal correction to Energy 0.277453 Eh
Thermal correction to Enthalpy 0.278397 Eh
Thermal correction to Gibbs Free Energy 0.208629 Eh
Sum of electronic and zero-point Energies -950.829052 Eh
Sum of electronic and thermal Energies -950.810328 Eh
Sum of electronic and thermal Enthalpies -950.809384 Eh
Sum of electronic and thermal Free Energies -950.879152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1034 -2.8927 0.4128 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4877 -137.0049 -114.6578 6.9434 -1.6667 6.3263

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