GENERAL INFO

Title: 000229355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.993257616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8240 0.9450 -1.2323 3.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2616 -75.1350 -71.9460 8.6480 1.3894 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -882.993215938 Eh
Zero-point correction 0.153074 Eh
Thermal correction to Energy 0.163844 Eh
Thermal correction to Enthalpy 0.164788 Eh
Thermal correction to Gibbs Free Energy 0.114645 Eh
Sum of electronic and zero-point Energies -882.840142 Eh
Sum of electronic and thermal Energies -882.829372 Eh
Sum of electronic and thermal Enthalpies -882.828428 Eh
Sum of electronic and thermal Free Energies -882.878571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0727 -0.3557 0.9044 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3120 -69.8524 -71.3748 -8.1535 0.8669 0.3638

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