GENERAL INFO

Title: 000111364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1038.05508351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1629 -1.5001 -3.4550 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2477 -85.4557 -84.3196 4.2256 -6.9052 -0.2350

JOB |

Energies

Energy Value Units
SCF Done: -1038.05507134 Eh
Zero-point correction 0.249394 Eh
Thermal correction to Energy 0.265101 Eh
Thermal correction to Enthalpy 0.266045 Eh
Thermal correction to Gibbs Free Energy 0.203364 Eh
Sum of electronic and zero-point Energies -1037.805678 Eh
Sum of electronic and thermal Energies -1037.789971 Eh
Sum of electronic and thermal Enthalpies -1037.789027 Eh
Sum of electronic and thermal Free Energies -1037.851708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0013 -2.3018 3.0923 4.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8701 -84.5554 -86.3462 -2.4490 -7.8002 -1.0147

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