GENERAL INFO

Title: 000247434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl8NO
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: -4346.57465730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 0.5700 -1.4486 1.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8622 -194.1987 -191.9875 -2.9071 -2.0075 -2.1122

JOB |

Energies

Energy Value Units
SCF Done: -4346.57471192 Eh
Zero-point correction 0.178494 Eh
Thermal correction to Energy 0.202143 Eh
Thermal correction to Enthalpy 0.203087 Eh
Thermal correction to Gibbs Free Energy 0.122077 Eh
Sum of electronic and zero-point Energies -4346.396218 Eh
Sum of electronic and thermal Energies -4346.372569 Eh
Sum of electronic and thermal Enthalpies -4346.371625 Eh
Sum of electronic and thermal Free Energies -4346.452635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9544 0.7937 -1.3388 1.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0747 -193.6606 -192.3775 -2.8755 -1.9084 -2.3901

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