GENERAL INFO

Title: 000027204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -877.315562355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4312 -2.3466 0.6661 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1630 -114.2563 -106.6538 -2.9958 -8.7313 4.4394

JOB |

Energies

Energy Value Units
SCF Done: -877.315558757 Eh
Zero-point correction 0.290932 Eh
Thermal correction to Energy 0.309868 Eh
Thermal correction to Enthalpy 0.310812 Eh
Thermal correction to Gibbs Free Energy 0.242161 Eh
Sum of electronic and zero-point Energies -877.024627 Eh
Sum of electronic and thermal Energies -877.005691 Eh
Sum of electronic and thermal Enthalpies -877.004747 Eh
Sum of electronic and thermal Free Energies -877.073398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3308 -2.4619 0.4083 2.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5614 -115.3818 -105.3176 -1.1231 -9.3610 3.1759

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