GENERAL INFO

Title: 000266388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N
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: -595.180233178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4301 1.2483 -0.3359 1.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6202 -86.7664 -86.3101 1.6919 3.1569 4.9268

JOB |

Energies

Energy Value Units
SCF Done: -595.180280446 Eh
Zero-point correction 0.227755 Eh
Thermal correction to Energy 0.239878 Eh
Thermal correction to Enthalpy 0.240822 Eh
Thermal correction to Gibbs Free Energy 0.187878 Eh
Sum of electronic and zero-point Energies -594.952526 Eh
Sum of electronic and thermal Energies -594.940403 Eh
Sum of electronic and thermal Enthalpies -594.939458 Eh
Sum of electronic and thermal Free Energies -594.992402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 1.2891 -0.0267 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6485 -89.2849 -83.7084 -0.7481 3.4661 -3.9921

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