GENERAL INFO

Title: 000118904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 1
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: -655.488317787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1289 -3.9671 -0.4283 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0254 -92.7482 -95.3100 9.1727 -1.3272 -7.3212

JOB |

Energies

Energy Value Units
SCF Done: -655.488265420 Eh
Zero-point correction 0.346123 Eh
Thermal correction to Energy 0.364624 Eh
Thermal correction to Enthalpy 0.365569 Eh
Thermal correction to Gibbs Free Energy 0.295706 Eh
Sum of electronic and zero-point Energies -655.142142 Eh
Sum of electronic and thermal Energies -655.123641 Eh
Sum of electronic and thermal Enthalpies -655.122697 Eh
Sum of electronic and thermal Free Energies -655.192560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 3.9906 0.0646 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9509 -94.7612 -93.9454 -9.3170 2.2065 -7.5135

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