GENERAL INFO

Title: 000093889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.048516426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9147 0.4979 -1.1208 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0462 -64.5068 -73.3476 -2.2170 2.7590 0.4067

JOB |

Energies

Energy Value Units
SCF Done: -481.048518164 Eh
Zero-point correction 0.213459 Eh
Thermal correction to Energy 0.222769 Eh
Thermal correction to Enthalpy 0.223713 Eh
Thermal correction to Gibbs Free Energy 0.179431 Eh
Sum of electronic and zero-point Energies -480.835059 Eh
Sum of electronic and thermal Energies -480.825750 Eh
Sum of electronic and thermal Enthalpies -480.824805 Eh
Sum of electronic and thermal Free Energies -480.869087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9224 -0.4800 -1.1224 1.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1689 -64.5868 -73.3983 -2.1878 -2.6221 -0.4480

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