GENERAL INFO

Title: 000249922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2O
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: -1499.36295502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5773 1.0343 -1.5627 3.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4958 -110.0725 -111.0082 -1.4036 1.4825 -5.4466

JOB |

Energies

Energy Value Units
SCF Done: -1499.36296255 Eh
Zero-point correction 0.258162 Eh
Thermal correction to Energy 0.274311 Eh
Thermal correction to Enthalpy 0.275255 Eh
Thermal correction to Gibbs Free Energy 0.212285 Eh
Sum of electronic and zero-point Energies -1499.104801 Eh
Sum of electronic and thermal Energies -1499.088652 Eh
Sum of electronic and thermal Enthalpies -1499.087707 Eh
Sum of electronic and thermal Free Energies -1499.150678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 -1.0380 -1.5782 3.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9057 -110.0636 -110.9693 -0.9078 -1.1055 5.5248

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