GENERAL INFO

Title: 000223510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO2
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: -1190.04149053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -0.2837 1.0929 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5404 -102.6129 -118.2821 -9.2919 3.7995 -5.0200

JOB |

Energies

Energy Value Units
SCF Done: -1190.04148565 Eh
Zero-point correction 0.259335 Eh
Thermal correction to Energy 0.276334 Eh
Thermal correction to Enthalpy 0.277278 Eh
Thermal correction to Gibbs Free Energy 0.212170 Eh
Sum of electronic and zero-point Energies -1189.782151 Eh
Sum of electronic and thermal Energies -1189.765151 Eh
Sum of electronic and thermal Enthalpies -1189.764207 Eh
Sum of electronic and thermal Free Energies -1189.829316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4724 -0.2896 -1.0273 1.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1223 -102.5898 -118.6653 9.5009 4.0008 4.4907

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