GENERAL INFO

Title: 000093937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 O 2
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: -1649.45476888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0010 -0.3522 0.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6499 -123.1736 -123.5945 1.1708 -0.0023 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1649.45482349 Eh
Zero-point correction 0.248558 Eh
Thermal correction to Energy 0.267516 Eh
Thermal correction to Enthalpy 0.268460 Eh
Thermal correction to Gibbs Free Energy 0.199077 Eh
Sum of electronic and zero-point Energies -1649.206265 Eh
Sum of electronic and thermal Energies -1649.187307 Eh
Sum of electronic and thermal Enthalpies -1649.186363 Eh
Sum of electronic and thermal Free Energies -1649.255747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0012 -0.3524 0.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9132 -123.9071 -123.8087 2.2040 0.0007 0.0015

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