GENERAL INFO

Title: 000108271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -520.302701046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7477 0.0001 -0.8210 1.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3531 -71.5850 -79.1128 0.0000 -2.5969 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -520.302701858 Eh
Zero-point correction 0.242768 Eh
Thermal correction to Energy 0.252834 Eh
Thermal correction to Enthalpy 0.253778 Eh
Thermal correction to Gibbs Free Energy 0.207838 Eh
Sum of electronic and zero-point Energies -520.059934 Eh
Sum of electronic and thermal Energies -520.049868 Eh
Sum of electronic and thermal Enthalpies -520.048924 Eh
Sum of electronic and thermal Free Energies -520.094864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 0.0000 -0.8124 1.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4307 -71.5850 -79.1897 0.0000 -2.4607 0.0000

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