GENERAL INFO

Title: 000076190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.492139013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7818 -0.1689 -0.5898 0.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6144 -80.6719 -74.9950 -2.3624 0.7848 0.2696

JOB |

Energies

Energy Value Units
SCF Done: -521.492110235 Eh
Zero-point correction 0.262605 Eh
Thermal correction to Energy 0.274233 Eh
Thermal correction to Enthalpy 0.275177 Eh
Thermal correction to Gibbs Free Energy 0.224106 Eh
Sum of electronic and zero-point Energies -521.229505 Eh
Sum of electronic and thermal Energies -521.217877 Eh
Sum of electronic and thermal Enthalpies -521.216933 Eh
Sum of electronic and thermal Free Energies -521.268004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 -0.4584 0.4743 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7932 -76.4786 -79.2690 1.7117 1.6373 -2.5755

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