GENERAL INFO

Title: 000117759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.230509085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5007 0.0916 -0.8491 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1490 -82.9914 -86.5607 -1.2005 0.3293 0.8198

JOB |

Energies

Energy Value Units
SCF Done: -595.230519561 Eh
Zero-point correction 0.229465 Eh
Thermal correction to Energy 0.241129 Eh
Thermal correction to Enthalpy 0.242073 Eh
Thermal correction to Gibbs Free Energy 0.190861 Eh
Sum of electronic and zero-point Energies -595.001055 Eh
Sum of electronic and thermal Energies -594.989391 Eh
Sum of electronic and thermal Enthalpies -594.988447 Eh
Sum of electronic and thermal Free Energies -595.039659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4999 0.0144 -0.8556 1.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1525 -82.8887 -86.6774 -1.1686 0.4210 0.5144

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