GENERAL INFO

Title: 000279978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClO
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: -925.829897831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4540 -2.6265 -0.1272 3.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1427 -84.5441 -78.9604 0.3208 1.7030 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -925.829967080 Eh
Zero-point correction 0.249462 Eh
Thermal correction to Energy 0.262389 Eh
Thermal correction to Enthalpy 0.263333 Eh
Thermal correction to Gibbs Free Energy 0.212050 Eh
Sum of electronic and zero-point Energies -925.580505 Eh
Sum of electronic and thermal Energies -925.567579 Eh
Sum of electronic and thermal Enthalpies -925.566634 Eh
Sum of electronic and thermal Free Energies -925.617917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9789 1.9966 -0.2751 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7809 -84.6027 -78.8520 0.6588 -1.6287 -0.0187

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