GENERAL INFO

Title: 000143873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -923.682293483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4886 -0.7310 -0.1057 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2812 -79.6317 -72.9579 -2.2507 -0.2120 -0.7386

JOB |

Energies

Energy Value Units
SCF Done: -923.682316814 Eh
Zero-point correction 0.218428 Eh
Thermal correction to Energy 0.232405 Eh
Thermal correction to Enthalpy 0.233349 Eh
Thermal correction to Gibbs Free Energy 0.174996 Eh
Sum of electronic and zero-point Energies -923.463889 Eh
Sum of electronic and thermal Energies -923.449912 Eh
Sum of electronic and thermal Enthalpies -923.448967 Eh
Sum of electronic and thermal Free Energies -923.507321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4588 -0.8562 -0.1394 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3274 -79.5126 -72.9806 -2.3277 -0.2871 -0.8297

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