GENERAL INFO

Title: 000141388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73391
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: -595.215088871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4515 -1.0966 0.0819 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6863 -78.1948 -95.3708 -3.6834 -0.1147 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -595.215089994 Eh
Zero-point correction 0.226233 Eh
Thermal correction to Energy 0.239382 Eh
Thermal correction to Enthalpy 0.240326 Eh
Thermal correction to Gibbs Free Energy 0.184482 Eh
Sum of electronic and zero-point Energies -594.988857 Eh
Sum of electronic and thermal Energies -594.975708 Eh
Sum of electronic and thermal Enthalpies -594.974764 Eh
Sum of electronic and thermal Free Energies -595.030608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 1.0933 0.0730 1.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5730 -78.2233 -95.3633 -3.6371 0.2383 -0.0471

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