GENERAL INFO

Title: 000233149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154186
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: -847.114144730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7567 0.5254 -1.9500 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7901 -66.9948 -75.2907 2.9660 -7.5693 2.1882

JOB |

Energies

Energy Value Units
SCF Done: -847.114155097 Eh
Zero-point correction 0.180389 Eh
Thermal correction to Energy 0.190078 Eh
Thermal correction to Enthalpy 0.191022 Eh
Thermal correction to Gibbs Free Energy 0.144205 Eh
Sum of electronic and zero-point Energies -846.933766 Eh
Sum of electronic and thermal Energies -846.924077 Eh
Sum of electronic and thermal Enthalpies -846.923133 Eh
Sum of electronic and thermal Free Energies -846.969950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 0.4725 1.6509 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2231 -66.8147 -73.3194 -2.6769 -6.4562 -1.7643

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