GENERAL INFO

Title: 000071132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 2
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: -1187.65357411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1545 -0.0592 1.0192 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8505 -110.3166 -104.5858 9.9020 2.0747 4.3108

JOB |

Energies

Energy Value Units
SCF Done: -1187.65357099 Eh
Zero-point correction 0.215883 Eh
Thermal correction to Energy 0.230790 Eh
Thermal correction to Enthalpy 0.231734 Eh
Thermal correction to Gibbs Free Energy 0.171796 Eh
Sum of electronic and zero-point Energies -1187.437688 Eh
Sum of electronic and thermal Energies -1187.422781 Eh
Sum of electronic and thermal Enthalpies -1187.421837 Eh
Sum of electronic and thermal Free Energies -1187.481775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 0.2536 0.9810 1.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4394 -105.2730 -107.7744 9.3056 -2.1864 5.2900

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