GENERAL INFO

Title: 000221970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130331
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: -884.181024249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1688 0.4924 -0.0990 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1031 -71.2129 -72.4138 -7.3535 -4.0221 -3.7802

JOB |

Energies

Energy Value Units
SCF Done: -884.181027976 Eh
Zero-point correction 0.177014 Eh
Thermal correction to Energy 0.188136 Eh
Thermal correction to Enthalpy 0.189081 Eh
Thermal correction to Gibbs Free Energy 0.138650 Eh
Sum of electronic and zero-point Energies -884.004014 Eh
Sum of electronic and thermal Energies -883.992892 Eh
Sum of electronic and thermal Enthalpies -883.991947 Eh
Sum of electronic and thermal Free Energies -884.042378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1534 -0.5467 0.1393 2.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3084 -70.2550 -73.0766 7.4373 4.6995 -3.8234

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