GENERAL INFO

Title: 000098173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -922.253981112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 2.0188 2.5102 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2924 -81.7413 -78.5024 4.5781 6.2160 -4.7978

JOB |

Energies

Energy Value Units
SCF Done: -922.253960728 Eh
Zero-point correction 0.181930 Eh
Thermal correction to Energy 0.193929 Eh
Thermal correction to Enthalpy 0.194873 Eh
Thermal correction to Gibbs Free Energy 0.141926 Eh
Sum of electronic and zero-point Energies -922.072031 Eh
Sum of electronic and thermal Energies -922.060032 Eh
Sum of electronic and thermal Enthalpies -922.059088 Eh
Sum of electronic and thermal Free Energies -922.112034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0628 -2.5851 -1.6656 3.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3496 -82.5995 -75.2805 -5.7348 -4.1488 -1.9105

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