GENERAL INFO

Title: 000036675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -521.850236407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0016 -0.3252 0.8991 11.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5062 -66.1824 -74.1822 0.5452 0.0371 5.1434

JOB |

Energies

Energy Value Units
SCF Done: -521.850248602 Eh
Zero-point correction 0.272920 Eh
Thermal correction to Energy 0.286523 Eh
Thermal correction to Enthalpy 0.287467 Eh
Thermal correction to Gibbs Free Energy 0.232235 Eh
Sum of electronic and zero-point Energies -521.577328 Eh
Sum of electronic and thermal Energies -521.563726 Eh
Sum of electronic and thermal Enthalpies -521.562782 Eh
Sum of electronic and thermal Free Energies -521.618013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7860 -0.1026 0.8695 9.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7511 -63.6657 -76.7416 -0.0912 0.4827 0.0568

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