GENERAL INFO

Title: 000048038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30737
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: -409.715954522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 0.4033 -0.9170 1.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2656 -66.8704 -65.4138 -1.8765 3.0401 1.8074

JOB |

Energies

Energy Value Units
SCF Done: -409.715939491 Eh
Zero-point correction 0.285885 Eh
Thermal correction to Energy 0.299889 Eh
Thermal correction to Enthalpy 0.300834 Eh
Thermal correction to Gibbs Free Energy 0.244061 Eh
Sum of electronic and zero-point Energies -409.430054 Eh
Sum of electronic and thermal Energies -409.416050 Eh
Sum of electronic and thermal Enthalpies -409.415106 Eh
Sum of electronic and thermal Free Energies -409.471878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 0.3760 0.9286 1.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2483 -66.7761 -65.5589 1.7813 3.0944 -1.8718

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