GENERAL INFO

Title: 000014287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9425
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: -365.699831708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 1.5491 -0.1856 1.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5823 -52.1486 -56.8645 0.8686 1.5599 0.2941

JOB |

Energies

Energy Value Units
SCF Done: -365.699827002 Eh
Zero-point correction 0.168943 Eh
Thermal correction to Energy 0.177347 Eh
Thermal correction to Enthalpy 0.178292 Eh
Thermal correction to Gibbs Free Energy 0.135047 Eh
Sum of electronic and zero-point Energies -365.530884 Eh
Sum of electronic and thermal Energies -365.522480 Eh
Sum of electronic and thermal Enthalpies -365.521535 Eh
Sum of electronic and thermal Free Energies -365.564780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6353 1.5074 0.3429 1.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5120 -52.0261 -56.9191 -1.0129 1.3579 0.1839

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