GENERAL INFO

Title: 000255028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO
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: -1073.30696757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 -2.6656 0.0155 4.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4664 -90.4457 -102.7211 9.8911 0.0522 0.1872

JOB |

Energies

Energy Value Units
SCF Done: -1073.30696906 Eh
Zero-point correction 0.184670 Eh
Thermal correction to Energy 0.197029 Eh
Thermal correction to Enthalpy 0.197973 Eh
Thermal correction to Gibbs Free Energy 0.145081 Eh
Sum of electronic and zero-point Energies -1073.122300 Eh
Sum of electronic and thermal Energies -1073.109940 Eh
Sum of electronic and thermal Enthalpies -1073.108996 Eh
Sum of electronic and thermal Free Energies -1073.161888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8981 2.5385 0.0017 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8527 -89.5052 -102.7232 -8.1183 -0.0104 0.0119

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