GENERAL INFO

Title: 000135653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -615.019878540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1623 0.8186 -1.8903 5.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8319 -84.1986 -85.3413 -3.8210 8.3129 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -615.019905741 Eh
Zero-point correction 0.299859 Eh
Thermal correction to Energy 0.313424 Eh
Thermal correction to Enthalpy 0.314369 Eh
Thermal correction to Gibbs Free Energy 0.259035 Eh
Sum of electronic and zero-point Energies -614.720046 Eh
Sum of electronic and thermal Energies -614.706481 Eh
Sum of electronic and thermal Enthalpies -614.705537 Eh
Sum of electronic and thermal Free Energies -614.760871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1951 0.7915 1.8100 5.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8137 -84.1089 -85.0460 3.5672 7.8692 -0.4447

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