GENERAL INFO

Title: 000203044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -524.281634889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 1.7060 -0.1148 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3138 -67.8076 -70.9588 -0.8436 -0.1639 -0.0352

JOB |

Energies

Energy Value Units
SCF Done: -524.281681522 Eh
Zero-point correction 0.324720 Eh
Thermal correction to Energy 0.336445 Eh
Thermal correction to Enthalpy 0.337389 Eh
Thermal correction to Gibbs Free Energy 0.288096 Eh
Sum of electronic and zero-point Energies -523.956962 Eh
Sum of electronic and thermal Energies -523.945237 Eh
Sum of electronic and thermal Enthalpies -523.944293 Eh
Sum of electronic and thermal Free Energies -523.993586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2828 1.6152 -0.0071 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3682 -67.8750 -70.9563 0.7778 -0.2222 -0.1121

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