GENERAL INFO

Title: 000122228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92037
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: -877.356491524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9950 1.6740 -1.0875 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1177 -129.7103 -103.0948 13.9180 7.5328 0.5800

JOB |

Energies

Energy Value Units
SCF Done: -877.356507664 Eh
Zero-point correction 0.291434 Eh
Thermal correction to Energy 0.311440 Eh
Thermal correction to Enthalpy 0.312384 Eh
Thermal correction to Gibbs Free Energy 0.238850 Eh
Sum of electronic and zero-point Energies -877.065073 Eh
Sum of electronic and thermal Energies -877.045067 Eh
Sum of electronic and thermal Enthalpies -877.044123 Eh
Sum of electronic and thermal Free Energies -877.117657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8868 -1.9852 -0.9470 4.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8148 -131.2285 -103.1644 12.8130 -8.4238 2.1092

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