GENERAL INFO

Title: 000272000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl
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: -732.861533259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4382 1.5922 -0.0742 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2122 -55.3122 -56.1633 6.3564 -0.3322 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -732.861543635 Eh
Zero-point correction 0.158650 Eh
Thermal correction to Energy 0.168787 Eh
Thermal correction to Enthalpy 0.169731 Eh
Thermal correction to Gibbs Free Energy 0.121833 Eh
Sum of electronic and zero-point Energies -732.702894 Eh
Sum of electronic and thermal Energies -732.692757 Eh
Sum of electronic and thermal Enthalpies -732.691813 Eh
Sum of electronic and thermal Free Energies -732.739711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4930 1.5428 0.0012 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4105 -54.7821 -56.1629 -4.5243 -0.0101 0.0033

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