GENERAL INFO

Title: 000264600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl2O
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: -1576.68787870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0083 3.5433 -0.1043 4.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9525 -117.6579 -123.8981 0.4130 0.7643 1.9294

JOB |

Energies

Energy Value Units
SCF Done: -1576.68786436 Eh
Zero-point correction 0.288814 Eh
Thermal correction to Energy 0.308377 Eh
Thermal correction to Enthalpy 0.309321 Eh
Thermal correction to Gibbs Free Energy 0.238051 Eh
Sum of electronic and zero-point Energies -1576.399050 Eh
Sum of electronic and thermal Energies -1576.379487 Eh
Sum of electronic and thermal Enthalpies -1576.378543 Eh
Sum of electronic and thermal Free Energies -1576.449813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 -3.4976 -0.2496 4.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0005 -116.8187 -123.4385 -1.6334 -0.9372 2.6067

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