GENERAL INFO

Title: 000123534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91255
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: -884.430023518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1654 -1.8524 0.7037 2.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1682 -66.8242 -72.6896 6.4677 -1.8528 -3.1283

JOB |

Energies

Energy Value Units
SCF Done: -884.430016533 Eh
Zero-point correction 0.190034 Eh
Thermal correction to Energy 0.202764 Eh
Thermal correction to Enthalpy 0.203708 Eh
Thermal correction to Gibbs Free Energy 0.148704 Eh
Sum of electronic and zero-point Energies -884.239983 Eh
Sum of electronic and thermal Energies -884.227253 Eh
Sum of electronic and thermal Enthalpies -884.226308 Eh
Sum of electronic and thermal Free Energies -884.281313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0589 -0.6069 2.0021 2.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1303 -72.3386 -68.3212 -1.9641 6.2404 -3.4658

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