GENERAL INFO

Title: 000012759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10570
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: -365.703058585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3565 2.6665 0.0830 2.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2465 -56.1609 -56.5370 1.4987 0.0646 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -365.703061607 Eh
Zero-point correction 0.168295 Eh
Thermal correction to Energy 0.177779 Eh
Thermal correction to Enthalpy 0.178724 Eh
Thermal correction to Gibbs Free Energy 0.133796 Eh
Sum of electronic and zero-point Energies -365.534767 Eh
Sum of electronic and thermal Energies -365.525282 Eh
Sum of electronic and thermal Enthalpies -365.524338 Eh
Sum of electronic and thermal Free Energies -365.569266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3442 2.6695 0.0038 2.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2128 -56.4421 -56.5364 1.3937 -0.0061 0.0013

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