GENERAL INFO

Title: 000279979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClO
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: -924.641068188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5776 -2.0381 -1.4673 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8643 -78.9150 -76.6195 2.4958 1.8753 -1.8018

JOB |

Energies

Energy Value Units
SCF Done: -924.640975383 Eh
Zero-point correction 0.226356 Eh
Thermal correction to Energy 0.238850 Eh
Thermal correction to Enthalpy 0.239794 Eh
Thermal correction to Gibbs Free Energy 0.189111 Eh
Sum of electronic and zero-point Energies -924.414619 Eh
Sum of electronic and thermal Energies -924.402125 Eh
Sum of electronic and thermal Enthalpies -924.401181 Eh
Sum of electronic and thermal Free Energies -924.451864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 2.1532 1.4137 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0725 -80.7505 -76.6340 -5.8972 -2.6828 -2.3169

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