GENERAL INFO

Title: 000012735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.473042775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 0.3080 1.1453 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2486 -57.5924 -61.3152 1.6687 3.8835 1.1429

JOB |

Energies

Energy Value Units
SCF Done: -370.473053290 Eh
Zero-point correction 0.257867 Eh
Thermal correction to Energy 0.270471 Eh
Thermal correction to Enthalpy 0.271415 Eh
Thermal correction to Gibbs Free Energy 0.218842 Eh
Sum of electronic and zero-point Energies -370.215186 Eh
Sum of electronic and thermal Energies -370.202583 Eh
Sum of electronic and thermal Enthalpies -370.201638 Eh
Sum of electronic and thermal Free Energies -370.254212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.3707 1.1265 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2436 -57.4872 -61.4603 1.8812 3.7854 0.9104

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