GENERAL INFO

Title: 000182854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113694
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: -1767.05296600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2678 -1.3962 0.0000 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8608 -99.5862 -99.7092 8.7688 -0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1767.05296929 Eh
Zero-point correction 0.180358 Eh
Thermal correction to Energy 0.194754 Eh
Thermal correction to Enthalpy 0.195698 Eh
Thermal correction to Gibbs Free Energy 0.138697 Eh
Sum of electronic and zero-point Energies -1766.872611 Eh
Sum of electronic and thermal Energies -1766.858215 Eh
Sum of electronic and thermal Enthalpies -1766.857271 Eh
Sum of electronic and thermal Free Energies -1766.914272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1522 1.4132 0.0002 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3012 -93.8376 -99.7093 -9.0110 -0.0002 -0.0001

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