GENERAL INFO

Title: 000095507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -768.733079694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 -1.2189 -0.7730 1.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6446 -52.9361 -54.7797 0.6074 3.1208 -2.0829

JOB |

Energies

Energy Value Units
SCF Done: -768.733087447 Eh
Zero-point correction 0.133436 Eh
Thermal correction to Energy 0.143600 Eh
Thermal correction to Enthalpy 0.144544 Eh
Thermal correction to Gibbs Free Energy 0.097891 Eh
Sum of electronic and zero-point Energies -768.599651 Eh
Sum of electronic and thermal Energies -768.589488 Eh
Sum of electronic and thermal Enthalpies -768.588544 Eh
Sum of electronic and thermal Free Energies -768.635197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 -1.2449 -0.7357 1.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5944 -53.0453 -54.7106 1.1835 3.3045 -2.2128

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