GENERAL INFO

Title: 000243666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.408356219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8321 0.5701 0.7233 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2370 -87.2064 -81.8464 -9.2356 3.0453 0.7747

JOB |

Energies

Energy Value Units
SCF Done: -997.408347364 Eh
Zero-point correction 0.187769 Eh
Thermal correction to Energy 0.200211 Eh
Thermal correction to Enthalpy 0.201156 Eh
Thermal correction to Gibbs Free Energy 0.146273 Eh
Sum of electronic and zero-point Energies -997.220578 Eh
Sum of electronic and thermal Energies -997.208136 Eh
Sum of electronic and thermal Enthalpies -997.207192 Eh
Sum of electronic and thermal Free Energies -997.262075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7576 -0.5093 0.9251 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8957 -85.5288 -82.0857 -10.3825 0.2169 0.6592

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