GENERAL INFO

Title: 000167694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103328
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: -1533.82735318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9977 -0.1364 2.5432 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8769 -119.8691 -104.7579 0.5240 1.5168 3.5038

JOB |

Energies

Energy Value Units
SCF Done: -1533.82737465 Eh
Zero-point correction 0.194944 Eh
Thermal correction to Energy 0.210189 Eh
Thermal correction to Enthalpy 0.211133 Eh
Thermal correction to Gibbs Free Energy 0.148998 Eh
Sum of electronic and zero-point Energies -1533.632430 Eh
Sum of electronic and thermal Energies -1533.617186 Eh
Sum of electronic and thermal Enthalpies -1533.616242 Eh
Sum of electronic and thermal Free Energies -1533.678377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0079 0.7250 2.4330 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9325 -115.5490 -108.3614 0.4959 1.0128 8.1125

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