GENERAL INFO

Title: 000114467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 O 2
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: -1002.16228195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3896 0.0462 0.8142 2.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8536 -84.4895 -89.3002 0.4162 12.4539 3.1447

JOB |

Energies

Energy Value Units
SCF Done: -1002.16219193 Eh
Zero-point correction 0.277728 Eh
Thermal correction to Energy 0.291845 Eh
Thermal correction to Enthalpy 0.292789 Eh
Thermal correction to Gibbs Free Energy 0.234193 Eh
Sum of electronic and zero-point Energies -1001.884464 Eh
Sum of electronic and thermal Energies -1001.870347 Eh
Sum of electronic and thermal Enthalpies -1001.869403 Eh
Sum of electronic and thermal Free Energies -1001.927999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4132 -0.4278 0.6058 2.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9858 -82.7081 -90.2412 6.1509 -9.5242 0.4005

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