GENERAL INFO

Title: 000039744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1076.13428644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2069 0.0945 -0.2311 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3429 -101.6118 -88.0600 6.4439 0.6039 -0.3104

JOB |

Energies

Energy Value Units
SCF Done: -1076.13428030 Eh
Zero-point correction 0.254825 Eh
Thermal correction to Energy 0.271557 Eh
Thermal correction to Enthalpy 0.272502 Eh
Thermal correction to Gibbs Free Energy 0.206215 Eh
Sum of electronic and zero-point Energies -1075.879456 Eh
Sum of electronic and thermal Energies -1075.862723 Eh
Sum of electronic and thermal Enthalpies -1075.861779 Eh
Sum of electronic and thermal Free Energies -1075.928065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2047 -0.1638 0.2229 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8627 -101.9247 -88.0551 -6.4899 -0.6551 -0.1018

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