GENERAL INFO

Title: 000029358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -923.437293068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8715 3.1562 -0.2443 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4167 -73.3367 -82.0648 -12.0752 -2.1405 2.4665

JOB |

Energies

Energy Value Units
SCF Done: -923.437305345 Eh
Zero-point correction 0.203560 Eh
Thermal correction to Energy 0.216439 Eh
Thermal correction to Enthalpy 0.217383 Eh
Thermal correction to Gibbs Free Energy 0.160843 Eh
Sum of electronic and zero-point Energies -923.233745 Eh
Sum of electronic and thermal Energies -923.220866 Eh
Sum of electronic and thermal Enthalpies -923.219922 Eh
Sum of electronic and thermal Free Energies -923.276462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0861 3.0279 0.0382 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3746 -70.9762 -81.6208 -10.4940 -3.0092 3.2015

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