GENERAL INFO

Title: 000098179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -924.846433635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7948 0.6339 2.4453 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5954 -78.7316 -75.3814 -1.9971 11.4632 0.4308

JOB |

Energies

Energy Value Units
SCF Done: -924.846461377 Eh
Zero-point correction 0.240908 Eh
Thermal correction to Energy 0.255280 Eh
Thermal correction to Enthalpy 0.256224 Eh
Thermal correction to Gibbs Free Energy 0.197439 Eh
Sum of electronic and zero-point Energies -924.605553 Eh
Sum of electronic and thermal Energies -924.591181 Eh
Sum of electronic and thermal Enthalpies -924.590237 Eh
Sum of electronic and thermal Free Energies -924.649022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8084 -0.2764 2.4957 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2134 -78.4526 -75.0098 -3.7330 -9.8063 1.0967

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