GENERAL INFO

Title: 000033132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22037
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: -877.387263615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5772 1.1706 0.6374 2.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5850 -110.5248 -109.1954 -1.8007 -0.6272 -4.6332

JOB |

Energies

Energy Value Units
SCF Done: -877.387235765 Eh
Zero-point correction 0.290936 Eh
Thermal correction to Energy 0.310333 Eh
Thermal correction to Enthalpy 0.311277 Eh
Thermal correction to Gibbs Free Energy 0.242382 Eh
Sum of electronic and zero-point Energies -877.096300 Eh
Sum of electronic and thermal Energies -877.076903 Eh
Sum of electronic and thermal Enthalpies -877.075959 Eh
Sum of electronic and thermal Free Energies -877.144854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6152 1.1138 0.6440 2.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7561 -110.6376 -109.1851 -1.7879 -0.3622 -4.6405

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