GENERAL INFO

Title: 000006893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3276
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: -365.710467094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3912 -1.5894 -0.0084 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0136 -48.7806 -59.7071 -1.3637 -0.0285 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -365.710462239 Eh
Zero-point correction 0.169549 Eh
Thermal correction to Energy 0.178787 Eh
Thermal correction to Enthalpy 0.179732 Eh
Thermal correction to Gibbs Free Energy 0.136382 Eh
Sum of electronic and zero-point Energies -365.540913 Eh
Sum of electronic and thermal Energies -365.531675 Eh
Sum of electronic and thermal Enthalpies -365.530731 Eh
Sum of electronic and thermal Free Energies -365.574080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 -1.5822 -0.0084 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9819 -49.1013 -59.7071 -1.2135 -0.0287 0.0115

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