GENERAL INFO

Title: 000286114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl3
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: -1651.69908689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.3750 0.8203 3.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7266 -80.9863 -75.6647 0.0007 -0.0001 1.2848

JOB |

Energies

Energy Value Units
SCF Done: -1651.69910436 Eh
Zero-point correction 0.145361 Eh
Thermal correction to Energy 0.154927 Eh
Thermal correction to Enthalpy 0.155871 Eh
Thermal correction to Gibbs Free Energy 0.110001 Eh
Sum of electronic and zero-point Energies -1651.553743 Eh
Sum of electronic and thermal Energies -1651.544177 Eh
Sum of electronic and thermal Enthalpies -1651.543233 Eh
Sum of electronic and thermal Free Energies -1651.589104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4021 0.6991 3.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7264 -79.3318 -75.4748 0.0000 0.0000 0.6585

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