GENERAL INFO

Title: 000252571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159113
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: -997.367221141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4387 2.7827 0.8002 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3720 -83.6892 -87.4128 2.3915 -1.5277 3.0743

JOB |

Energies

Energy Value Units
SCF Done: -997.367200623 Eh
Zero-point correction 0.187065 Eh
Thermal correction to Energy 0.199058 Eh
Thermal correction to Enthalpy 0.200002 Eh
Thermal correction to Gibbs Free Energy 0.147218 Eh
Sum of electronic and zero-point Energies -997.180136 Eh
Sum of electronic and thermal Energies -997.168142 Eh
Sum of electronic and thermal Enthalpies -997.167198 Eh
Sum of electronic and thermal Free Energies -997.219983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8571 2.4955 0.8828 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4053 -81.4594 -87.1933 4.4904 -2.0515 3.1582

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