GENERAL INFO

Title: 000135495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 2 O 1
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: -1533.80120811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0864 1.2778 -1.6886 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8538 -111.2138 -108.1690 3.5461 2.8235 -5.8035

JOB |

Energies

Energy Value Units
SCF Done: -1533.80119619 Eh
Zero-point correction 0.195306 Eh
Thermal correction to Energy 0.210112 Eh
Thermal correction to Enthalpy 0.211056 Eh
Thermal correction to Gibbs Free Energy 0.150451 Eh
Sum of electronic and zero-point Energies -1533.605890 Eh
Sum of electronic and thermal Energies -1533.591085 Eh
Sum of electronic and thermal Enthalpies -1533.590140 Eh
Sum of electronic and thermal Free Energies -1533.650746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2190 0.9354 1.8891 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2785 -112.9276 -106.6575 -3.8155 3.6530 5.6245

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