GENERAL INFO

Title: 000149880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -557.183989795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8200 -1.6341 -0.0062 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5208 -76.8225 -82.2192 -4.2150 -0.0245 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -557.183990801 Eh
Zero-point correction 0.221318 Eh
Thermal correction to Energy 0.232949 Eh
Thermal correction to Enthalpy 0.233893 Eh
Thermal correction to Gibbs Free Energy 0.184045 Eh
Sum of electronic and zero-point Energies -556.962672 Eh
Sum of electronic and thermal Energies -556.951042 Eh
Sum of electronic and thermal Enthalpies -556.950098 Eh
Sum of electronic and thermal Free Energies -556.999946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 1.6246 -0.0046 2.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8634 -76.9451 -82.2193 -3.9400 0.0200 -0.0192

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