GENERAL INFO

Title: 000122476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -409.687248583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3550 -0.1917 0.6013 0.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7797 -65.7798 -68.5079 0.4001 -0.0835 0.8834

JOB |

Energies

Energy Value Units
SCF Done: -409.687314453 Eh
Zero-point correction 0.283867 Eh
Thermal correction to Energy 0.297255 Eh
Thermal correction to Enthalpy 0.298200 Eh
Thermal correction to Gibbs Free Energy 0.246779 Eh
Sum of electronic and zero-point Energies -409.403447 Eh
Sum of electronic and thermal Energies -409.390059 Eh
Sum of electronic and thermal Enthalpies -409.389115 Eh
Sum of electronic and thermal Free Energies -409.440536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3230 0.1587 0.6280 0.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7167 -65.6796 -68.7131 0.2804 -0.0313 -0.5802

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