GENERAL INFO

Title: 000043241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Cl 1 O 3
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: -1036.88375228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2389 0.7017 0.0198 0.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0679 -100.4687 -82.2533 6.8163 0.2956 -0.7079

JOB |

Energies

Energy Value Units
SCF Done: -1036.88377730 Eh
Zero-point correction 0.227113 Eh
Thermal correction to Energy 0.242960 Eh
Thermal correction to Enthalpy 0.243904 Eh
Thermal correction to Gibbs Free Energy 0.178557 Eh
Sum of electronic and zero-point Energies -1036.656664 Eh
Sum of electronic and thermal Energies -1036.640818 Eh
Sum of electronic and thermal Enthalpies -1036.639874 Eh
Sum of electronic and thermal Free Energies -1036.705221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 0.6804 0.0329 0.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8757 -101.1631 -82.2311 -5.6663 -0.0330 -0.0280

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