GENERAL INFO

Title: 000228479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.992318782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2271 -4.4950 -0.7456 4.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2299 -92.8377 -107.3261 -9.7664 -1.8768 -2.4040

JOB |

Energies

Energy Value Units
SCF Done: -874.992282586 Eh
Zero-point correction 0.248401 Eh
Thermal correction to Energy 0.265400 Eh
Thermal correction to Enthalpy 0.266344 Eh
Thermal correction to Gibbs Free Energy 0.202049 Eh
Sum of electronic and zero-point Energies -874.743882 Eh
Sum of electronic and thermal Energies -874.726882 Eh
Sum of electronic and thermal Enthalpies -874.725938 Eh
Sum of electronic and thermal Free Energies -874.790233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7800 -4.6422 0.3320 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2135 -91.6290 -106.7640 8.2638 -1.3446 3.2569

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