GENERAL INFO

Title: 000184909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4
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: -2378.64344888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7111 -1.0615 0.0004 3.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2248 -137.1020 -127.1752 -1.2854 0.0003 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -2378.64345129 Eh
Zero-point correction 0.194417 Eh
Thermal correction to Energy 0.211153 Eh
Thermal correction to Enthalpy 0.212097 Eh
Thermal correction to Gibbs Free Energy 0.147507 Eh
Sum of electronic and zero-point Energies -2378.449034 Eh
Sum of electronic and thermal Energies -2378.432298 Eh
Sum of electronic and thermal Enthalpies -2378.431354 Eh
Sum of electronic and thermal Free Energies -2378.495945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6908 -1.1302 0.0004 3.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3420 -136.6934 -127.1752 -2.7698 0.0016 0.0135

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