GENERAL INFO

Title: 000219529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClO
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: -887.767977376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 1.0872 -3.6587 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1605 -80.1820 -79.3425 3.8951 -1.3079 -1.7777

JOB |

Energies

Energy Value Units
SCF Done: -887.767978649 Eh
Zero-point correction 0.240262 Eh
Thermal correction to Energy 0.254328 Eh
Thermal correction to Enthalpy 0.255272 Eh
Thermal correction to Gibbs Free Energy 0.200534 Eh
Sum of electronic and zero-point Energies -887.527717 Eh
Sum of electronic and thermal Energies -887.513651 Eh
Sum of electronic and thermal Enthalpies -887.512707 Eh
Sum of electronic and thermal Free Energies -887.567445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3179 1.3238 3.5665 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9592 -77.6756 -79.7402 -4.8987 -0.3569 2.6452

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