GENERAL INFO

Title: 000087854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -876.201227069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6370 -0.8382 -3.0055 4.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8970 -119.7168 -104.7589 7.1199 -4.3299 3.0734

JOB |

Energies

Energy Value Units
SCF Done: -876.201224777 Eh
Zero-point correction 0.271378 Eh
Thermal correction to Energy 0.290085 Eh
Thermal correction to Enthalpy 0.291029 Eh
Thermal correction to Gibbs Free Energy 0.221073 Eh
Sum of electronic and zero-point Energies -875.929847 Eh
Sum of electronic and thermal Energies -875.911140 Eh
Sum of electronic and thermal Enthalpies -875.910196 Eh
Sum of electronic and thermal Free Energies -875.980152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7050 -0.3822 -3.0150 4.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8404 -120.4160 -104.3952 7.4313 -3.8112 0.9489

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