GENERAL INFO

Title: 000044930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 3
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: -598.738995091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 2.0111 -1.2082 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8709 -92.4087 -88.5352 13.7506 -2.4829 2.9726

JOB |

Energies

Energy Value Units
SCF Done: -598.738997925 Eh
Zero-point correction 0.375081 Eh
Thermal correction to Energy 0.394430 Eh
Thermal correction to Enthalpy 0.395374 Eh
Thermal correction to Gibbs Free Energy 0.324595 Eh
Sum of electronic and zero-point Energies -598.363917 Eh
Sum of electronic and thermal Energies -598.344568 Eh
Sum of electronic and thermal Enthalpies -598.343624 Eh
Sum of electronic and thermal Free Energies -598.414403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0599 1.8976 -1.3728 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9670 -91.7129 -89.0704 13.4096 -3.6269 3.2183

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