GENERAL INFO

Title: 000017089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1072.52373607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6552 2.0103 -0.1105 4.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4864 -85.4115 -90.0262 -10.8810 0.2822 -1.0662

JOB |

Energies

Energy Value Units
SCF Done: -1072.52372638 Eh
Zero-point correction 0.188273 Eh
Thermal correction to Energy 0.203153 Eh
Thermal correction to Enthalpy 0.204097 Eh
Thermal correction to Gibbs Free Energy 0.143540 Eh
Sum of electronic and zero-point Energies -1072.335453 Eh
Sum of electronic and thermal Energies -1072.320573 Eh
Sum of electronic and thermal Enthalpies -1072.319629 Eh
Sum of electronic and thermal Free Energies -1072.380186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6509 -2.0205 0.0520 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6170 -85.4250 -90.0260 -11.3905 0.1896 0.3998

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