GENERAL INFO

Title: 000035684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -805.690644951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 -1.6133 -1.8307 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9518 -51.6851 -63.0846 -6.5588 7.3604 -0.8507

JOB |

Energies

Energy Value Units
SCF Done: -805.690660001 Eh
Zero-point correction 0.120948 Eh
Thermal correction to Energy 0.129231 Eh
Thermal correction to Enthalpy 0.130175 Eh
Thermal correction to Gibbs Free Energy 0.086848 Eh
Sum of electronic and zero-point Energies -805.569712 Eh
Sum of electronic and thermal Energies -805.561429 Eh
Sum of electronic and thermal Enthalpies -805.560485 Eh
Sum of electronic and thermal Free Energies -805.603812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2750 -1.5880 1.6901 3.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7764 -51.8448 -61.8095 7.2977 6.2677 1.0617

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