GENERAL INFO

Title: 000050007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33102
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: -409.722922733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0326 -0.7188 1.0781 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8785 -67.7837 -64.3129 -3.8664 4.6726 1.2601

JOB |

Energies

Energy Value Units
SCF Done: -409.722907978 Eh
Zero-point correction 0.285383 Eh
Thermal correction to Energy 0.299363 Eh
Thermal correction to Enthalpy 0.300308 Eh
Thermal correction to Gibbs Free Energy 0.244445 Eh
Sum of electronic and zero-point Energies -409.437525 Eh
Sum of electronic and thermal Energies -409.423545 Eh
Sum of electronic and thermal Enthalpies -409.422600 Eh
Sum of electronic and thermal Free Energies -409.478463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 -0.7493 -1.0570 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8195 -67.9502 -64.1967 3.9899 4.5567 -1.1982

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