GENERAL INFO

Title: 000179159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110266
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: -923.415291337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0589 1.9321 0.9577 5.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2598 -76.4639 -81.0402 -4.6991 -4.8656 -1.7071

JOB |

Energies

Energy Value Units
SCF Done: -923.415307282 Eh
Zero-point correction 0.203389 Eh
Thermal correction to Energy 0.215818 Eh
Thermal correction to Enthalpy 0.216762 Eh
Thermal correction to Gibbs Free Energy 0.164614 Eh
Sum of electronic and zero-point Energies -923.211919 Eh
Sum of electronic and thermal Energies -923.199490 Eh
Sum of electronic and thermal Enthalpies -923.198545 Eh
Sum of electronic and thermal Free Energies -923.250693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2980 1.1238 -0.9538 5.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4020 -78.3309 -76.9660 -3.7936 0.5498 -2.0179

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