GENERAL INFO

Title: 000026640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -523.059551986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0617 -0.7137 0.1879 10.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1695 -66.8976 -73.8735 4.7076 2.5537 -2.7066

JOB |

Energies

Energy Value Units
SCF Done: -523.059588605 Eh
Zero-point correction 0.296212 Eh
Thermal correction to Energy 0.310154 Eh
Thermal correction to Enthalpy 0.311098 Eh
Thermal correction to Gibbs Free Energy 0.255720 Eh
Sum of electronic and zero-point Energies -522.763377 Eh
Sum of electronic and thermal Energies -522.749435 Eh
Sum of electronic and thermal Enthalpies -522.748490 Eh
Sum of electronic and thermal Free Energies -522.803869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9950 0.4298 0.2566 9.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0762 -66.6604 -74.4987 2.7649 -2.3462 1.9960

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