GENERAL INFO

Title: 000097569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62953
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: -1072.52577528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5754 2.6090 0.3701 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9448 -84.0012 -94.9596 6.9021 -1.5888 -2.4941

JOB |

Energies

Energy Value Units
SCF Done: -1072.52576596 Eh
Zero-point correction 0.188577 Eh
Thermal correction to Energy 0.202776 Eh
Thermal correction to Enthalpy 0.203720 Eh
Thermal correction to Gibbs Free Energy 0.146253 Eh
Sum of electronic and zero-point Energies -1072.337189 Eh
Sum of electronic and thermal Energies -1072.322990 Eh
Sum of electronic and thermal Enthalpies -1072.322046 Eh
Sum of electronic and thermal Free Energies -1072.379513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2884 1.1148 -0.3116 4.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1021 -74.3990 -95.1744 -0.7985 -1.2917 -1.9448

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