GENERAL INFO

Title: 000231811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Cl7NO2
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: -3921.90839476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 -0.0016 -2.7755 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1527 -180.8901 -180.0946 -0.0019 -2.5699 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3921.90839644 Eh
Zero-point correction 0.140615 Eh
Thermal correction to Energy 0.163091 Eh
Thermal correction to Enthalpy 0.164036 Eh
Thermal correction to Gibbs Free Energy 0.083461 Eh
Sum of electronic and zero-point Energies -3921.767782 Eh
Sum of electronic and thermal Energies -3921.745305 Eh
Sum of electronic and thermal Enthalpies -3921.744361 Eh
Sum of electronic and thermal Free Energies -3921.824936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1466 0.0005 -2.7759 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0722 -180.8901 -179.8221 -0.0010 3.4644 -0.0009

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