GENERAL INFO

Title: 000096024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -958.150562194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5960 -0.1133 1.8102 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8629 -67.5955 -84.4863 -0.7228 -4.0571 1.1108

JOB |

Energies

Energy Value Units
SCF Done: -958.150563893 Eh
Zero-point correction 0.156118 Eh
Thermal correction to Energy 0.168421 Eh
Thermal correction to Enthalpy 0.169365 Eh
Thermal correction to Gibbs Free Energy 0.115793 Eh
Sum of electronic and zero-point Energies -957.994446 Eh
Sum of electronic and thermal Energies -957.982143 Eh
Sum of electronic and thermal Enthalpies -957.981199 Eh
Sum of electronic and thermal Free Energies -958.034771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5969 -0.3604 -1.7770 3.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2911 -67.6890 -84.2169 1.5080 4.4599 -2.0630

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