GENERAL INFO

Title: 000259740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160018
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: -997.408402311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5463 2.2848 0.3473 3.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6121 -90.5630 -75.7202 -0.9481 -0.2469 -2.3098

JOB |

Energies

Energy Value Units
SCF Done: -997.408394267 Eh
Zero-point correction 0.186105 Eh
Thermal correction to Energy 0.199131 Eh
Thermal correction to Enthalpy 0.200075 Eh
Thermal correction to Gibbs Free Energy 0.141730 Eh
Sum of electronic and zero-point Energies -997.222289 Eh
Sum of electronic and thermal Energies -997.209263 Eh
Sum of electronic and thermal Enthalpies -997.208319 Eh
Sum of electronic and thermal Free Energies -997.266664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 -2.1941 0.1103 3.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9058 -90.6043 -75.4118 1.7557 -0.0198 0.8161

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