GENERAL INFO

Title: 000011504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -365.706270083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7806 -0.0002 0.3155 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1938 -48.7298 -59.9829 0.0009 -2.6509 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -365.706270354 Eh
Zero-point correction 0.170120 Eh
Thermal correction to Energy 0.179251 Eh
Thermal correction to Enthalpy 0.180195 Eh
Thermal correction to Gibbs Free Energy 0.135983 Eh
Sum of electronic and zero-point Energies -365.536150 Eh
Sum of electronic and thermal Energies -365.527019 Eh
Sum of electronic and thermal Enthalpies -365.526075 Eh
Sum of electronic and thermal Free Energies -365.570287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7805 -0.0002 0.3163 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0240 -48.7298 -59.9959 0.0006 -2.6311 0.0009

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