GENERAL INFO

Title: 000231802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139788
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: -3921.90957501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7534 0.0002 -1.0826 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4595 -180.9583 -177.2613 -0.0002 -1.1195 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -3921.90957081 Eh
Zero-point correction 0.140669 Eh
Thermal correction to Energy 0.163104 Eh
Thermal correction to Enthalpy 0.164049 Eh
Thermal correction to Gibbs Free Energy 0.083590 Eh
Sum of electronic and zero-point Energies -3921.768902 Eh
Sum of electronic and thermal Energies -3921.746466 Eh
Sum of electronic and thermal Enthalpies -3921.745522 Eh
Sum of electronic and thermal Free Energies -3921.825981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 -0.0003 1.0772 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9103 -180.9583 -177.3939 0.0008 -1.5004 -0.0009

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