GENERAL INFO

Title: 000229376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO2
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: -962.931593201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5461 -0.0746 2.8235 2.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8477 -84.7505 -84.1300 5.5786 9.1757 1.9763

JOB |

Energies

Energy Value Units
SCF Done: -962.931529797 Eh
Zero-point correction 0.246018 Eh
Thermal correction to Energy 0.261386 Eh
Thermal correction to Enthalpy 0.262330 Eh
Thermal correction to Gibbs Free Energy 0.198681 Eh
Sum of electronic and zero-point Energies -962.685512 Eh
Sum of electronic and thermal Energies -962.670144 Eh
Sum of electronic and thermal Enthalpies -962.669200 Eh
Sum of electronic and thermal Free Energies -962.732849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4244 -1.4542 -2.4456 2.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0884 -81.6339 -85.4054 -9.6874 -4.5677 2.0976

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