GENERAL INFO

Title: 000037404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -959.319374573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2914 -0.6678 1.3262 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1787 -67.1416 -82.0119 5.1488 -6.8744 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -959.319396080 Eh
Zero-point correction 0.180121 Eh
Thermal correction to Energy 0.192559 Eh
Thermal correction to Enthalpy 0.193503 Eh
Thermal correction to Gibbs Free Energy 0.140491 Eh
Sum of electronic and zero-point Energies -959.139275 Eh
Sum of electronic and thermal Energies -959.126837 Eh
Sum of electronic and thermal Enthalpies -959.125893 Eh
Sum of electronic and thermal Free Energies -959.178905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 -0.6416 -1.3841 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0341 -67.0814 -81.4698 -4.5528 -7.0332 1.5279

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