GENERAL INFO

Title: 000141877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -633.265882531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3752 3.5556 -0.3043 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9675 -90.0376 -99.0752 -18.5198 -2.2550 2.1924

JOB |

Energies

Energy Value Units
SCF Done: -633.265891465 Eh
Zero-point correction 0.232588 Eh
Thermal correction to Energy 0.246371 Eh
Thermal correction to Enthalpy 0.247316 Eh
Thermal correction to Gibbs Free Energy 0.188199 Eh
Sum of electronic and zero-point Energies -633.033303 Eh
Sum of electronic and thermal Energies -633.019520 Eh
Sum of electronic and thermal Enthalpies -633.018576 Eh
Sum of electronic and thermal Free Energies -633.077692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3417 -3.5886 0.2851 4.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0102 -90.6376 -99.1086 19.0595 2.3135 2.0214

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