GENERAL INFO

Title: 000233756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl3
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: -2115.53797381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1123 -2.3735 0.3506 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0230 -156.5349 -146.1983 0.0404 5.1901 0.1510

JOB |

Energies

Energy Value Units
SCF Done: -2115.53794346 Eh
Zero-point correction 0.344000 Eh
Thermal correction to Energy 0.367084 Eh
Thermal correction to Enthalpy 0.368028 Eh
Thermal correction to Gibbs Free Energy 0.287855 Eh
Sum of electronic and zero-point Energies -2115.193943 Eh
Sum of electronic and thermal Energies -2115.170860 Eh
Sum of electronic and thermal Enthalpies -2115.169915 Eh
Sum of electronic and thermal Free Energies -2115.250088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0892 -2.3904 0.3058 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4309 -154.4573 -145.8737 -0.6618 5.3434 -0.2128

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