GENERAL INFO

Title: 000007728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4151
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: -365.697204935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3289 -2.0852 0.0719 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8008 -54.0637 -56.8011 4.0668 -1.5018 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -365.697209561 Eh
Zero-point correction 0.168985 Eh
Thermal correction to Energy 0.177419 Eh
Thermal correction to Enthalpy 0.178363 Eh
Thermal correction to Gibbs Free Energy 0.134944 Eh
Sum of electronic and zero-point Energies -365.528224 Eh
Sum of electronic and thermal Energies -365.519791 Eh
Sum of electronic and thermal Enthalpies -365.518847 Eh
Sum of electronic and thermal Free Energies -365.562265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3257 2.0849 -0.1248 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9362 -54.0846 -56.8187 4.3020 1.1640 0.0065

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