GENERAL INFO

Title: 000278356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.149420171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4290 -1.4822 2.5950 3.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6015 -124.1901 -104.7714 -14.2624 7.2433 -0.4777

JOB |

Energies

Energy Value Units
SCF Done: -876.149418668 Eh
Zero-point correction 0.266148 Eh
Thermal correction to Energy 0.285540 Eh
Thermal correction to Enthalpy 0.286484 Eh
Thermal correction to Gibbs Free Energy 0.217164 Eh
Sum of electronic and zero-point Energies -875.883271 Eh
Sum of electronic and thermal Energies -875.863878 Eh
Sum of electronic and thermal Enthalpies -875.862934 Eh
Sum of electronic and thermal Free Energies -875.932254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 -0.9129 2.9904 3.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7006 -124.3637 -106.9787 -10.3431 7.9943 5.3306

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