GENERAL INFO

Title: 000069674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49767
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: -365.690299223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2889 0.4546 0.0003 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4426 -48.4172 -57.2239 1.3786 0.0005 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -365.690301184 Eh
Zero-point correction 0.169820 Eh
Thermal correction to Energy 0.178556 Eh
Thermal correction to Enthalpy 0.179500 Eh
Thermal correction to Gibbs Free Energy 0.136026 Eh
Sum of electronic and zero-point Energies -365.520481 Eh
Sum of electronic and thermal Energies -365.511745 Eh
Sum of electronic and thermal Enthalpies -365.510801 Eh
Sum of electronic and thermal Free Energies -365.554275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2850 -0.4823 0.0003 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4243 -48.4332 -57.2239 1.5344 -0.0005 -0.0021

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