GENERAL INFO

Title: 000130490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 3 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: -2071.73867642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2302 -2.1669 -0.0003 2.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3358 -140.7053 -140.5068 9.0739 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2071.73876034 Eh
Zero-point correction 0.242139 Eh
Thermal correction to Energy 0.260857 Eh
Thermal correction to Enthalpy 0.261801 Eh
Thermal correction to Gibbs Free Energy 0.194503 Eh
Sum of electronic and zero-point Energies -2071.496622 Eh
Sum of electronic and thermal Energies -2071.477903 Eh
Sum of electronic and thermal Enthalpies -2071.476959 Eh
Sum of electronic and thermal Free Energies -2071.544258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0563 -2.2568 0.0003 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3893 -138.2671 -140.5062 -9.9570 0.0009 0.0001

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