GENERAL INFO

Title: 000092399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 3
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: -1767.05706361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2074 -1.1003 -0.0047 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1836 -105.4111 -99.5076 1.8429 -0.0208 -0.0314

JOB |

Energies

Energy Value Units
SCF Done: -1767.05709166 Eh
Zero-point correction 0.180225 Eh
Thermal correction to Energy 0.193792 Eh
Thermal correction to Enthalpy 0.194736 Eh
Thermal correction to Gibbs Free Energy 0.139657 Eh
Sum of electronic and zero-point Energies -1766.876867 Eh
Sum of electronic and thermal Energies -1766.863299 Eh
Sum of electronic and thermal Enthalpies -1766.862355 Eh
Sum of electronic and thermal Free Energies -1766.917435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9724 -1.3117 0.0028 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2039 -103.6389 -99.5077 -5.1326 -0.0118 0.0145

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