GENERAL INFO

Title: 000258013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94270796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3973 -0.3228 1.5538 2.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4367 -106.3887 -116.9049 -9.0150 -8.4146 3.3799

JOB |

Energies

Energy Value Units
SCF Done: -1152.94264274 Eh
Zero-point correction 0.259772 Eh
Thermal correction to Energy 0.276930 Eh
Thermal correction to Enthalpy 0.277874 Eh
Thermal correction to Gibbs Free Energy 0.210875 Eh
Sum of electronic and zero-point Energies -1152.682870 Eh
Sum of electronic and thermal Energies -1152.665713 Eh
Sum of electronic and thermal Enthalpies -1152.664768 Eh
Sum of electronic and thermal Free Energies -1152.731767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4912 0.4928 -1.4156 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9619 -104.8013 -115.8751 11.4324 -1.5302 2.4329

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