GENERAL INFO

Title: 000223663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl3NO
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: -1818.89344300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4132 0.3215 1.8063 2.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7970 -93.4816 -97.5527 -2.8282 -4.7998 -0.9731

JOB |

Energies

Energy Value Units
SCF Done: -1818.89344127 Eh
Zero-point correction 0.143334 Eh
Thermal correction to Energy 0.156795 Eh
Thermal correction to Enthalpy 0.157739 Eh
Thermal correction to Gibbs Free Energy 0.102844 Eh
Sum of electronic and zero-point Energies -1818.750108 Eh
Sum of electronic and thermal Energies -1818.736647 Eh
Sum of electronic and thermal Enthalpies -1818.735702 Eh
Sum of electronic and thermal Free Energies -1818.790597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 0.3193 -1.7294 2.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4978 -93.3891 -96.5728 2.5764 -3.6904 0.6190

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