GENERAL INFO

Title: 000123181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 O 2
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: -884.434905814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6494 -0.0020 -2.0541 2.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6298 -74.5245 -66.9019 6.8927 6.8645 1.6822

JOB |

Energies

Energy Value Units
SCF Done: -884.434883696 Eh
Zero-point correction 0.190630 Eh
Thermal correction to Energy 0.203249 Eh
Thermal correction to Enthalpy 0.204193 Eh
Thermal correction to Gibbs Free Energy 0.147852 Eh
Sum of electronic and zero-point Energies -884.244254 Eh
Sum of electronic and thermal Energies -884.231635 Eh
Sum of electronic and thermal Enthalpies -884.230691 Eh
Sum of electronic and thermal Free Energies -884.287032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 0.1354 1.9963 2.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4178 -73.2098 -66.7631 -7.7568 -5.1032 3.2528

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