GENERAL INFO

Title: 000138201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70378
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: -481.043238273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 1.4173 0.0000 1.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6228 -71.0794 -72.3940 -1.3794 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -481.043240825 Eh
Zero-point correction 0.214211 Eh
Thermal correction to Energy 0.223040 Eh
Thermal correction to Enthalpy 0.223984 Eh
Thermal correction to Gibbs Free Energy 0.180644 Eh
Sum of electronic and zero-point Energies -480.829030 Eh
Sum of electronic and thermal Energies -480.820201 Eh
Sum of electronic and thermal Enthalpies -480.819257 Eh
Sum of electronic and thermal Free Energies -480.862597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 1.4105 0.0000 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7331 -71.1142 -72.3940 1.2003 0.0007 0.0001

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