GENERAL INFO

Title: 000117202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -878.534444845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6573 0.3193 -0.1514 1.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4001 -100.0158 -106.1803 1.7094 -7.5396 8.3021

JOB |

Energies

Energy Value Units
SCF Done: -878.534361727 Eh
Zero-point correction 0.311433 Eh
Thermal correction to Energy 0.332956 Eh
Thermal correction to Enthalpy 0.333900 Eh
Thermal correction to Gibbs Free Energy 0.258430 Eh
Sum of electronic and zero-point Energies -878.222929 Eh
Sum of electronic and thermal Energies -878.201406 Eh
Sum of electronic and thermal Enthalpies -878.200461 Eh
Sum of electronic and thermal Free Energies -878.275932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6194 0.4821 -0.1288 1.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7892 -94.7322 -113.2570 0.3641 2.2533 6.2378

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