GENERAL INFO

Title: 000178781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 7 Cl 7
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: -3908.98749974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1119 -2.4680 -2.3793 3.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2209 -189.1728 -182.5955 6.1028 2.1972 0.5391

JOB |

Energies

Energy Value Units
SCF Done: -3908.98749026 Eh
Zero-point correction 0.189463 Eh
Thermal correction to Energy 0.212754 Eh
Thermal correction to Enthalpy 0.213698 Eh
Thermal correction to Gibbs Free Energy 0.133453 Eh
Sum of electronic and zero-point Energies -3908.798028 Eh
Sum of electronic and thermal Energies -3908.774736 Eh
Sum of electronic and thermal Enthalpies -3908.773792 Eh
Sum of electronic and thermal Free Energies -3908.854037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7214 2.8279 -2.1148 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3061 -185.4581 -182.2059 5.3323 -0.4920 -2.9274

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