GENERAL INFO

Title: 000233834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO3
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: -1071.30269785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 -1.1063 -0.4423 1.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8118 -82.4497 -95.7350 -2.6462 0.8454 3.0024

JOB |

Energies

Energy Value Units
SCF Done: -1071.30263931 Eh
Zero-point correction 0.165874 Eh
Thermal correction to Energy 0.178696 Eh
Thermal correction to Enthalpy 0.179640 Eh
Thermal correction to Gibbs Free Energy 0.124670 Eh
Sum of electronic and zero-point Energies -1071.136765 Eh
Sum of electronic and thermal Energies -1071.123943 Eh
Sum of electronic and thermal Enthalpies -1071.122999 Eh
Sum of electronic and thermal Free Energies -1071.177970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2244 -1.1621 0.2638 1.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7555 -81.4579 -96.3824 2.4703 0.6727 -0.8221

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