GENERAL INFO

Title: 000145355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -406.105581409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0366 0.0000 0.7996 1.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9454 -58.5394 -65.3769 0.0000 0.4703 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -406.105548015 Eh
Zero-point correction 0.222060 Eh
Thermal correction to Energy 0.231311 Eh
Thermal correction to Enthalpy 0.232255 Eh
Thermal correction to Gibbs Free Energy 0.188464 Eh
Sum of electronic and zero-point Energies -405.883488 Eh
Sum of electronic and thermal Energies -405.874237 Eh
Sum of electronic and thermal Enthalpies -405.873293 Eh
Sum of electronic and thermal Free Energies -405.917084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0003 0.0000 0.8450 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0164 -58.5396 -65.4551 0.0000 -0.3429 -0.0001

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