GENERAL INFO

Title: 000006836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3323
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: -595.254828178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.1482 0.0862 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1982 -73.6613 -94.7329 -0.0013 -0.0003 2.7650

JOB |

Energies

Energy Value Units
SCF Done: -595.254828465 Eh
Zero-point correction 0.229281 Eh
Thermal correction to Energy 0.241248 Eh
Thermal correction to Enthalpy 0.242193 Eh
Thermal correction to Gibbs Free Energy 0.191056 Eh
Sum of electronic and zero-point Energies -595.025547 Eh
Sum of electronic and thermal Energies -595.013580 Eh
Sum of electronic and thermal Enthalpies -595.012636 Eh
Sum of electronic and thermal Free Energies -595.063773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1477 -0.0961 2.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1983 -74.0957 -94.7047 0.0000 0.0000 -2.8759

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