GENERAL INFO

Title: 000221971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO
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: -884.179902509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 -1.3551 -0.9470 1.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0577 -64.6595 -74.1700 6.5358 1.9529 -2.3045

JOB |

Energies

Energy Value Units
SCF Done: -884.179891799 Eh
Zero-point correction 0.176712 Eh
Thermal correction to Energy 0.187978 Eh
Thermal correction to Enthalpy 0.188922 Eh
Thermal correction to Gibbs Free Energy 0.137569 Eh
Sum of electronic and zero-point Energies -884.003180 Eh
Sum of electronic and thermal Energies -883.991914 Eh
Sum of electronic and thermal Enthalpies -883.990970 Eh
Sum of electronic and thermal Free Energies -884.042323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 1.4589 -0.7332 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3156 -65.4471 -73.4083 7.1957 -2.0882 3.5374

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