GENERAL INFO

Title: 000050989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 2
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: -728.198437444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2627 -1.8779 0.0880 2.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8040 -92.6377 -99.4739 4.6680 6.8562 4.6454

JOB |

Energies

Energy Value Units
SCF Done: -728.198435859 Eh
Zero-point correction 0.305035 Eh
Thermal correction to Energy 0.323787 Eh
Thermal correction to Enthalpy 0.324731 Eh
Thermal correction to Gibbs Free Energy 0.255350 Eh
Sum of electronic and zero-point Energies -727.893401 Eh
Sum of electronic and thermal Energies -727.874649 Eh
Sum of electronic and thermal Enthalpies -727.873705 Eh
Sum of electronic and thermal Free Energies -727.943086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3289 -1.7923 0.1308 2.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4979 -92.9792 -99.7801 3.9072 6.9072 4.6729

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