GENERAL INFO

Title: 000068254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40547
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: -365.694585764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4262 2.4367 0.0927 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7340 -53.7433 -56.6285 5.9963 -1.5906 -0.8452

JOB |

Energies

Energy Value Units
SCF Done: -365.694580820 Eh
Zero-point correction 0.169526 Eh
Thermal correction to Energy 0.178532 Eh
Thermal correction to Enthalpy 0.179476 Eh
Thermal correction to Gibbs Free Energy 0.135548 Eh
Sum of electronic and zero-point Energies -365.525055 Eh
Sum of electronic and thermal Energies -365.516049 Eh
Sum of electronic and thermal Enthalpies -365.515105 Eh
Sum of electronic and thermal Free Energies -365.559033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3461 2.5126 -0.1228 3.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9763 -54.3215 -56.6231 -6.4156 -1.5947 0.7818

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