GENERAL INFO

Title: 000264247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O2
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: -1610.16115623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0036 0.0033 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1834 -106.0156 -123.7258 -3.2422 -0.1870 0.8594

JOB |

Energies

Energy Value Units
SCF Done: -1610.16114064 Eh
Zero-point correction 0.222442 Eh
Thermal correction to Energy 0.239188 Eh
Thermal correction to Enthalpy 0.240132 Eh
Thermal correction to Gibbs Free Energy 0.174389 Eh
Sum of electronic and zero-point Energies -1609.938698 Eh
Sum of electronic and thermal Energies -1609.921953 Eh
Sum of electronic and thermal Enthalpies -1609.921009 Eh
Sum of electronic and thermal Free Energies -1609.986752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0034 0.0035 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2702 -105.8888 -123.7664 -2.4659 -0.0118 0.0148

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