GENERAL INFO

Title: 000250947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO
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: -1283.16449360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4429 -0.1330 0.8334 6.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4963 -114.3153 -118.3649 2.1249 -2.0689 -5.4285

JOB |

Energies

Energy Value Units
SCF Done: -1283.16449919 Eh
Zero-point correction 0.266985 Eh
Thermal correction to Energy 0.284860 Eh
Thermal correction to Enthalpy 0.285804 Eh
Thermal correction to Gibbs Free Energy 0.219682 Eh
Sum of electronic and zero-point Energies -1282.897514 Eh
Sum of electronic and thermal Energies -1282.879639 Eh
Sum of electronic and thermal Enthalpies -1282.878695 Eh
Sum of electronic and thermal Free Energies -1282.944817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4489 0.7021 0.3756 6.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0589 -113.9085 -119.2715 -6.2519 2.7676 -4.7451

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