GENERAL INFO

Title: 000268335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N
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: -519.126547957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7228 -2.6395 -0.3588 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0932 -77.0825 -81.1747 2.9682 -0.7970 0.5226

JOB |

Energies

Energy Value Units
SCF Done: -519.126544527 Eh
Zero-point correction 0.215950 Eh
Thermal correction to Energy 0.227415 Eh
Thermal correction to Enthalpy 0.228359 Eh
Thermal correction to Gibbs Free Energy 0.178834 Eh
Sum of electronic and zero-point Energies -518.910594 Eh
Sum of electronic and thermal Energies -518.899130 Eh
Sum of electronic and thermal Enthalpies -518.898185 Eh
Sum of electronic and thermal Free Energies -518.947710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7865 2.5926 -0.3880 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6721 -77.3268 -81.1603 3.7012 0.5966 -0.5965

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