GENERAL INFO

Title: 000263752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2
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: -1577.65840953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3661 -3.2685 -1.9113 4.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6105 -127.6167 -127.3028 -3.7077 0.9021 -1.7558

JOB |

Energies

Energy Value Units
SCF Done: -1577.65838346 Eh
Zero-point correction 0.295752 Eh
Thermal correction to Energy 0.314512 Eh
Thermal correction to Enthalpy 0.315456 Eh
Thermal correction to Gibbs Free Energy 0.249067 Eh
Sum of electronic and zero-point Energies -1577.362632 Eh
Sum of electronic and thermal Energies -1577.343872 Eh
Sum of electronic and thermal Enthalpies -1577.342927 Eh
Sum of electronic and thermal Free Energies -1577.409317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -3.2757 -1.6112 4.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9382 -125.7512 -126.6740 -4.4977 0.6160 -0.7763

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