GENERAL INFO

Title: 000003281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -806.771039866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3559 0.7631 0.2382 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7135 -59.4376 -58.6015 2.9624 0.9621 -0.3882

JOB |

Energies

Energy Value Units
SCF Done: -806.771056461 Eh
Zero-point correction 0.137154 Eh
Thermal correction to Energy 0.148185 Eh
Thermal correction to Enthalpy 0.149130 Eh
Thermal correction to Gibbs Free Energy 0.100365 Eh
Sum of electronic and zero-point Energies -806.633903 Eh
Sum of electronic and thermal Energies -806.622871 Eh
Sum of electronic and thermal Enthalpies -806.621927 Eh
Sum of electronic and thermal Free Energies -806.670691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4309 0.1460 -0.3271 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6251 -58.5255 -58.6519 -2.4700 0.9854 0.3005

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