GENERAL INFO

Title: 000185956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1
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: -1118.28461696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 2.1475 -0.4001 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0894 -120.8465 -106.1323 -7.4111 2.3971 -0.4137

JOB |

Energies

Energy Value Units
SCF Done: -1118.28464749 Eh
Zero-point correction 0.306028 Eh
Thermal correction to Energy 0.323583 Eh
Thermal correction to Enthalpy 0.324527 Eh
Thermal correction to Gibbs Free Energy 0.258002 Eh
Sum of electronic and zero-point Energies -1117.978620 Eh
Sum of electronic and thermal Energies -1117.961065 Eh
Sum of electronic and thermal Enthalpies -1117.960121 Eh
Sum of electronic and thermal Free Energies -1118.026646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3729 -2.0192 -0.3914 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4858 -118.8232 -106.2432 -7.5228 -2.1958 0.7905

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