GENERAL INFO

Title: 000138880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.199537086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0777 0.1613 0.0556 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3725 -62.2856 -72.9330 0.4411 0.4350 0.8225

JOB |

Energies

Energy Value Units
SCF Done: -444.199530743 Eh
Zero-point correction 0.225143 Eh
Thermal correction to Energy 0.237213 Eh
Thermal correction to Enthalpy 0.238157 Eh
Thermal correction to Gibbs Free Energy 0.187078 Eh
Sum of electronic and zero-point Energies -443.974388 Eh
Sum of electronic and thermal Energies -443.962318 Eh
Sum of electronic and thermal Enthalpies -443.961374 Eh
Sum of electronic and thermal Free Energies -444.012453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 0.1723 0.0191 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2503 -62.2092 -73.0026 0.5791 0.0775 -0.1446

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