GENERAL INFO

Title: 000179142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110279
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: -923.412712096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5022 -1.7592 -0.4884 5.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7633 -75.8461 -81.2519 -3.8403 -3.1673 -0.1810

JOB |

Energies

Energy Value Units
SCF Done: -923.412695763 Eh
Zero-point correction 0.203127 Eh
Thermal correction to Energy 0.215619 Eh
Thermal correction to Enthalpy 0.216563 Eh
Thermal correction to Gibbs Free Energy 0.164126 Eh
Sum of electronic and zero-point Energies -923.209568 Eh
Sum of electronic and thermal Energies -923.197077 Eh
Sum of electronic and thermal Enthalpies -923.196132 Eh
Sum of electronic and thermal Free Energies -923.248570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6584 0.8734 -0.9107 5.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4000 -76.7153 -79.1651 2.0893 -0.2179 -2.5428

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