GENERAL INFO

Title: 000091787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -962.936147628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7155 -1.5236 -1.4483 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7698 -83.6671 -85.5443 6.0924 4.6726 3.4695

JOB |

Energies

Energy Value Units
SCF Done: -962.936164488 Eh
Zero-point correction 0.246116 Eh
Thermal correction to Energy 0.261373 Eh
Thermal correction to Enthalpy 0.262317 Eh
Thermal correction to Gibbs Free Energy 0.200574 Eh
Sum of electronic and zero-point Energies -962.690048 Eh
Sum of electronic and thermal Energies -962.674792 Eh
Sum of electronic and thermal Enthalpies -962.673848 Eh
Sum of electronic and thermal Free Energies -962.735590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 -1.0274 1.8332 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6427 -85.2576 -83.6378 -4.5524 5.7817 -3.7182

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