GENERAL INFO

Title: 000138340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.700204261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6767 -0.6367 -0.0088 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2084 -74.8146 -85.2950 -1.0619 -0.0065 0.1784

JOB |

Energies

Energy Value Units
SCF Done: -522.700206883 Eh
Zero-point correction 0.281968 Eh
Thermal correction to Energy 0.296487 Eh
Thermal correction to Enthalpy 0.297432 Eh
Thermal correction to Gibbs Free Energy 0.239001 Eh
Sum of electronic and zero-point Energies -522.418239 Eh
Sum of electronic and thermal Energies -522.403719 Eh
Sum of electronic and thermal Enthalpies -522.402775 Eh
Sum of electronic and thermal Free Energies -522.461205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6779 -0.6320 0.0153 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7700 -74.8093 -85.2981 -1.2338 0.0111 -0.0233

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