GENERAL INFO

Title: 000271893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl
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: -809.053169393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4144 -0.3875 0.1839 2.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7478 -60.8099 -69.2842 -0.6931 -2.0229 -0.3443

JOB |

Energies

Energy Value Units
SCF Done: -809.053191505 Eh
Zero-point correction 0.173108 Eh
Thermal correction to Energy 0.183138 Eh
Thermal correction to Enthalpy 0.184082 Eh
Thermal correction to Gibbs Free Energy 0.136581 Eh
Sum of electronic and zero-point Energies -808.880084 Eh
Sum of electronic and thermal Energies -808.870054 Eh
Sum of electronic and thermal Enthalpies -808.869110 Eh
Sum of electronic and thermal Free Energies -808.916611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4217 0.3085 -0.2307 2.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1417 -60.8052 -69.2211 0.0722 1.9324 -0.3739

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