GENERAL INFO

Title: 000093681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 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: -1074.46706345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3489 -0.8739 -2.7568 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8899 -101.5817 -98.8826 -4.0817 1.4793 1.7756

JOB |

Energies

Energy Value Units
SCF Done: -1074.46706206 Eh
Zero-point correction 0.205683 Eh
Thermal correction to Energy 0.219369 Eh
Thermal correction to Enthalpy 0.220313 Eh
Thermal correction to Gibbs Free Energy 0.162565 Eh
Sum of electronic and zero-point Energies -1074.261379 Eh
Sum of electronic and thermal Energies -1074.247693 Eh
Sum of electronic and thermal Enthalpies -1074.246749 Eh
Sum of electronic and thermal Free Energies -1074.304497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3921 -1.3151 -2.5525 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6588 -100.2782 -99.6178 -3.7765 2.3303 2.5792

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