GENERAL INFO

Title: 000282664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2O2
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: -1422.29069614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -4.8905 0.0004 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8712 -93.5390 -93.8717 0.0154 -10.0183 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1422.29069065 Eh
Zero-point correction 0.239916 Eh
Thermal correction to Energy 0.254965 Eh
Thermal correction to Enthalpy 0.255910 Eh
Thermal correction to Gibbs Free Energy 0.194502 Eh
Sum of electronic and zero-point Energies -1422.050775 Eh
Sum of electronic and thermal Energies -1422.035725 Eh
Sum of electronic and thermal Enthalpies -1422.034781 Eh
Sum of electronic and thermal Free Energies -1422.096189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 4.8905 -0.0005 4.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8007 -89.2505 -93.9424 -0.0087 10.0779 -0.0016

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