GENERAL INFO

Title: 000181776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 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: -485.822056759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8239 -1.1139 -0.1913 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3937 -78.0331 -75.6186 -5.8657 -0.9706 -1.2970

JOB |

Energies

Energy Value Units
SCF Done: -485.822036037 Eh
Zero-point correction 0.300349 Eh
Thermal correction to Energy 0.313115 Eh
Thermal correction to Enthalpy 0.314059 Eh
Thermal correction to Gibbs Free Energy 0.263334 Eh
Sum of electronic and zero-point Energies -485.521687 Eh
Sum of electronic and thermal Energies -485.508921 Eh
Sum of electronic and thermal Enthalpies -485.507977 Eh
Sum of electronic and thermal Free Energies -485.558702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8646 1.0838 0.1812 1.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7642 -77.4920 -75.5998 5.6141 1.0165 -1.3376

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