GENERAL INFO

Title: 000282427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl3NO
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: -1936.65156713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3015 0.9247 1.9747 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8297 -110.7965 -116.8364 2.0556 6.2422 -2.0286

JOB |

Energies

Energy Value Units
SCF Done: -1936.65154099 Eh
Zero-point correction 0.226279 Eh
Thermal correction to Energy 0.244359 Eh
Thermal correction to Enthalpy 0.245303 Eh
Thermal correction to Gibbs Free Energy 0.179920 Eh
Sum of electronic and zero-point Energies -1936.425262 Eh
Sum of electronic and thermal Energies -1936.407182 Eh
Sum of electronic and thermal Enthalpies -1936.406238 Eh
Sum of electronic and thermal Free Energies -1936.471621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5191 0.8302 -1.8574 2.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5439 -110.3015 -115.2148 -1.4237 5.2423 1.0446

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