GENERAL INFO

Title: 000016691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12238
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: -365.701755979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 -2.0694 0.0373 3.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9635 -51.1081 -56.5698 -4.3315 -0.0591 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -365.701747934 Eh
Zero-point correction 0.168451 Eh
Thermal correction to Energy 0.176957 Eh
Thermal correction to Enthalpy 0.177901 Eh
Thermal correction to Gibbs Free Energy 0.135627 Eh
Sum of electronic and zero-point Energies -365.533297 Eh
Sum of electronic and thermal Energies -365.524791 Eh
Sum of electronic and thermal Enthalpies -365.523847 Eh
Sum of electronic and thermal Free Energies -365.566121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1415 -2.1837 0.0459 3.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5612 -52.0286 -56.5694 -4.6594 -0.0277 -0.0668

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