GENERAL INFO

Title: 000185957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2
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: -1577.66019642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 1.9154 1.0365 3.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1836 -129.5120 -120.4795 -4.9105 -2.1117 -3.9302

JOB |

Energies

Energy Value Units
SCF Done: -1577.66024377 Eh
Zero-point correction 0.296163 Eh
Thermal correction to Energy 0.314858 Eh
Thermal correction to Enthalpy 0.315802 Eh
Thermal correction to Gibbs Free Energy 0.247261 Eh
Sum of electronic and zero-point Energies -1577.364081 Eh
Sum of electronic and thermal Energies -1577.345386 Eh
Sum of electronic and thermal Enthalpies -1577.344441 Eh
Sum of electronic and thermal Free Energies -1577.412983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4078 -1.6409 -1.1115 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7904 -127.0918 -120.3783 5.5459 1.8863 -3.2704

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