GENERAL INFO

Title: 000286178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl3NO3
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: -1933.50263226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0120 -0.9638 -0.9998 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0524 -119.1568 -105.9866 3.8093 -0.4352 -4.2569

JOB |

Energies

Energy Value Units
SCF Done: -1933.50266189 Eh
Zero-point correction 0.190013 Eh
Thermal correction to Energy 0.207021 Eh
Thermal correction to Enthalpy 0.207965 Eh
Thermal correction to Gibbs Free Energy 0.142574 Eh
Sum of electronic and zero-point Energies -1933.312649 Eh
Sum of electronic and thermal Energies -1933.295641 Eh
Sum of electronic and thermal Enthalpies -1933.294697 Eh
Sum of electronic and thermal Free Energies -1933.360088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 -1.5534 -0.5890 1.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1440 -120.2084 -104.9556 -6.2328 -0.8316 0.8545

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