GENERAL INFO

Title: 000246599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O
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: -1533.84939993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7549 -1.0958 0.6577 2.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8378 -117.3423 -111.8579 4.1248 -4.9376 3.0696

JOB |

Energies

Energy Value Units
SCF Done: -1533.84936371 Eh
Zero-point correction 0.196442 Eh
Thermal correction to Energy 0.211290 Eh
Thermal correction to Enthalpy 0.212234 Eh
Thermal correction to Gibbs Free Energy 0.151687 Eh
Sum of electronic and zero-point Energies -1533.652921 Eh
Sum of electronic and thermal Energies -1533.638073 Eh
Sum of electronic and thermal Enthalpies -1533.637129 Eh
Sum of electronic and thermal Free Energies -1533.697677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4128 -1.0112 1.3024 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1734 -116.0161 -109.2767 4.0994 -7.1437 2.6830

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