GENERAL INFO

Title: 000282446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClO2
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: -1000.94068992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 2.0059 -0.2200 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5764 -101.0527 -82.6594 1.5695 2.6173 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -1000.94062472 Eh
Zero-point correction 0.248857 Eh
Thermal correction to Energy 0.264875 Eh
Thermal correction to Enthalpy 0.265820 Eh
Thermal correction to Gibbs Free Energy 0.206763 Eh
Sum of electronic and zero-point Energies -1000.691768 Eh
Sum of electronic and thermal Energies -1000.675749 Eh
Sum of electronic and thermal Enthalpies -1000.674805 Eh
Sum of electronic and thermal Free Energies -1000.733861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5777 1.9662 0.6739 2.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3709 -101.7601 -82.0370 -4.6234 2.0978 -1.8517

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