GENERAL INFO

Title: 000233935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl
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: -847.112123499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0829 0.5906 -0.0217 3.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7398 -66.0430 -74.7152 2.9668 -0.0654 -0.4289

JOB |

Energies

Energy Value Units
SCF Done: -847.112157966 Eh
Zero-point correction 0.180817 Eh
Thermal correction to Energy 0.190184 Eh
Thermal correction to Enthalpy 0.191128 Eh
Thermal correction to Gibbs Free Energy 0.145849 Eh
Sum of electronic and zero-point Energies -846.931341 Eh
Sum of electronic and thermal Energies -846.921974 Eh
Sum of electronic and thermal Enthalpies -846.921030 Eh
Sum of electronic and thermal Free Energies -846.966309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1161 0.3821 -0.0127 3.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0675 -65.6294 -74.7190 1.8534 -0.0103 -0.4021

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