GENERAL INFO

Title: 000124508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.332372232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0358 -0.3725 0.9564 12.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9282 -71.4833 -75.1592 -1.1264 1.2929 3.6990

JOB |

Energies

Energy Value Units
SCF Done: -578.332363282 Eh
Zero-point correction 0.312800 Eh
Thermal correction to Energy 0.328088 Eh
Thermal correction to Enthalpy 0.329032 Eh
Thermal correction to Gibbs Free Energy 0.269392 Eh
Sum of electronic and zero-point Energies -578.019563 Eh
Sum of electronic and thermal Energies -578.004275 Eh
Sum of electronic and thermal Enthalpies -578.003331 Eh
Sum of electronic and thermal Free Energies -578.062971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8392 -0.2055 0.6208 10.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9239 -71.8335 -74.6410 -1.3683 1.9241 3.7888

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