GENERAL INFO

Title: 000076793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -798.803877239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7235 0.1688 -2.3087 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1266 -84.9085 -94.1298 2.0803 -6.3594 0.9470

JOB |

Energies

Energy Value Units
SCF Done: -798.803876437 Eh
Zero-point correction 0.234839 Eh
Thermal correction to Energy 0.252579 Eh
Thermal correction to Enthalpy 0.253523 Eh
Thermal correction to Gibbs Free Energy 0.188579 Eh
Sum of electronic and zero-point Energies -798.569037 Eh
Sum of electronic and thermal Energies -798.551297 Eh
Sum of electronic and thermal Enthalpies -798.550353 Eh
Sum of electronic and thermal Free Energies -798.615297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7895 0.2952 2.2151 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6023 -84.6266 -95.3359 -2.1125 -5.8406 -0.4183

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