GENERAL INFO

Title: 000251025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO2
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: -1357.13266296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4648 -0.3643 -0.4891 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7755 -133.0716 -139.9007 7.3085 -1.4056 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1357.13269169 Eh
Zero-point correction 0.248511 Eh
Thermal correction to Energy 0.266223 Eh
Thermal correction to Enthalpy 0.267167 Eh
Thermal correction to Gibbs Free Energy 0.200602 Eh
Sum of electronic and zero-point Energies -1356.884181 Eh
Sum of electronic and thermal Energies -1356.866469 Eh
Sum of electronic and thermal Enthalpies -1356.865525 Eh
Sum of electronic and thermal Free Energies -1356.932090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4641 0.6137 0.0026 5.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2283 -133.9043 -139.9611 -7.2334 0.0145 -0.0635

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