GENERAL INFO

Title: 000278661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176785
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: -884.204832465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8343 1.6571 1.7682 3.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5631 -63.3329 -75.4424 -5.6330 7.9475 -0.6084

JOB |

Energies

Energy Value Units
SCF Done: -884.204838845 Eh
Zero-point correction 0.175309 Eh
Thermal correction to Energy 0.187071 Eh
Thermal correction to Enthalpy 0.188015 Eh
Thermal correction to Gibbs Free Energy 0.137100 Eh
Sum of electronic and zero-point Energies -884.029530 Eh
Sum of electronic and thermal Energies -884.017768 Eh
Sum of electronic and thermal Enthalpies -884.016824 Eh
Sum of electronic and thermal Free Energies -884.067739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9448 -1.6523 1.5824 3.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3942 -63.3809 -74.1732 -6.1855 -6.8573 0.8351

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