GENERAL INFO

Title: 000249396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO2
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: -1148.45643124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9735 2.2824 -0.1090 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1649 -88.5626 -107.9646 3.2653 0.2427 0.6162

JOB |

Energies

Energy Value Units
SCF Done: -1148.45645141 Eh
Zero-point correction 0.188927 Eh
Thermal correction to Energy 0.202298 Eh
Thermal correction to Enthalpy 0.203242 Eh
Thermal correction to Gibbs Free Energy 0.147860 Eh
Sum of electronic and zero-point Energies -1148.267524 Eh
Sum of electronic and thermal Energies -1148.254154 Eh
Sum of electronic and thermal Enthalpies -1148.253210 Eh
Sum of electronic and thermal Free Energies -1148.308592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8511 2.4360 -0.0078 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5144 -88.5449 -107.9989 3.0653 -0.0011 0.0428

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