GENERAL INFO

Title: 000017092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -525.071268195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4381 3.6476 -1.2693 4.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6090 -89.2448 -82.5495 21.3616 -7.8672 1.0626

JOB |

Energies

Energy Value Units
SCF Done: -525.071246065 Eh
Zero-point correction 0.324056 Eh
Thermal correction to Energy 0.341095 Eh
Thermal correction to Enthalpy 0.342039 Eh
Thermal correction to Gibbs Free Energy 0.276306 Eh
Sum of electronic and zero-point Energies -524.747190 Eh
Sum of electronic and thermal Energies -524.730151 Eh
Sum of electronic and thermal Enthalpies -524.729207 Eh
Sum of electronic and thermal Free Energies -524.794940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3843 -3.7209 1.1061 4.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6442 -90.3137 -82.3785 -22.7479 7.1150 0.7801

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