GENERAL INFO

Title: 000072862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 3
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: -1033.28081275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5234 2.8952 2.2227 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2190 -78.3662 -88.1768 -2.1996 4.2203 -2.7501

JOB |

Energies

Energy Value Units
SCF Done: -1033.28079528 Eh
Zero-point correction 0.161575 Eh
Thermal correction to Energy 0.174230 Eh
Thermal correction to Enthalpy 0.175175 Eh
Thermal correction to Gibbs Free Energy 0.120707 Eh
Sum of electronic and zero-point Energies -1033.119220 Eh
Sum of electronic and thermal Energies -1033.106565 Eh
Sum of electronic and thermal Enthalpies -1033.105621 Eh
Sum of electronic and thermal Free Energies -1033.160089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9538 2.8988 -1.8505 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4457 -76.7956 -88.2780 1.9261 3.0098 3.3041

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