GENERAL INFO

Title: 000072919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45316
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: -522.695568990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7790 1.8230 -0.1616 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3094 -79.0303 -81.9103 -4.2239 3.5521 1.8243

JOB |

Energies

Energy Value Units
SCF Done: -522.695554868 Eh
Zero-point correction 0.281411 Eh
Thermal correction to Energy 0.295847 Eh
Thermal correction to Enthalpy 0.296791 Eh
Thermal correction to Gibbs Free Energy 0.236190 Eh
Sum of electronic and zero-point Energies -522.414144 Eh
Sum of electronic and thermal Energies -522.399708 Eh
Sum of electronic and thermal Enthalpies -522.398764 Eh
Sum of electronic and thermal Free Energies -522.459365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7989 -1.5138 -1.0138 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7540 -78.2350 -82.8665 -2.3716 -5.3727 0.1381

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