GENERAL INFO

Title: 000074647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 1
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: -844.928263227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7035 -1.0825 -1.0869 4.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1528 -59.7882 -67.0718 -0.3159 5.3740 -1.7969

JOB |

Energies

Energy Value Units
SCF Done: -844.928255051 Eh
Zero-point correction 0.148574 Eh
Thermal correction to Energy 0.158380 Eh
Thermal correction to Enthalpy 0.159324 Eh
Thermal correction to Gibbs Free Energy 0.112173 Eh
Sum of electronic and zero-point Energies -844.779681 Eh
Sum of electronic and thermal Energies -844.769875 Eh
Sum of electronic and thermal Enthalpies -844.768931 Eh
Sum of electronic and thermal Free Energies -844.816082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6622 0.9605 1.3176 4.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2683 -59.3664 -67.1064 0.4038 -5.6881 -0.8825

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