GENERAL INFO

Title: 000247534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4
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: -877.310241895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -0.6158 1.5366 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7510 -97.6215 -114.1196 7.1222 14.8924 4.3007

JOB |

Energies

Energy Value Units
SCF Done: -877.310245881 Eh
Zero-point correction 0.289142 Eh
Thermal correction to Energy 0.309074 Eh
Thermal correction to Enthalpy 0.310018 Eh
Thermal correction to Gibbs Free Energy 0.238315 Eh
Sum of electronic and zero-point Energies -877.021103 Eh
Sum of electronic and thermal Energies -877.001172 Eh
Sum of electronic and thermal Enthalpies -877.000228 Eh
Sum of electronic and thermal Free Energies -877.071931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5495 -0.1057 1.6684 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8456 -96.6018 -114.2448 11.4752 11.9888 -0.9971

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