GENERAL INFO

Title: 000095548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1039.21939541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 1.0059 3.7563 3.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0839 -81.1729 -89.6614 -4.9478 2.0935 -1.4577

JOB |

Energies

Energy Value Units
SCF Done: -1039.21936789 Eh
Zero-point correction 0.271011 Eh
Thermal correction to Energy 0.288417 Eh
Thermal correction to Enthalpy 0.289361 Eh
Thermal correction to Gibbs Free Energy 0.223171 Eh
Sum of electronic and zero-point Energies -1038.948357 Eh
Sum of electronic and thermal Energies -1038.930951 Eh
Sum of electronic and thermal Enthalpies -1038.930006 Eh
Sum of electronic and thermal Free Energies -1038.996197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4596 1.4317 -3.6210 3.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5938 -81.7107 -88.3391 4.4581 2.8894 1.6412

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