GENERAL INFO

Title: 000116892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1114.90638282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5138 0.7789 -0.5064 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0946 -111.8522 -106.4901 8.0515 -5.0266 2.3222

JOB |

Energies

Energy Value Units
SCF Done: -1114.90636073 Eh
Zero-point correction 0.254644 Eh
Thermal correction to Energy 0.270688 Eh
Thermal correction to Enthalpy 0.271632 Eh
Thermal correction to Gibbs Free Energy 0.208905 Eh
Sum of electronic and zero-point Energies -1114.651716 Eh
Sum of electronic and thermal Energies -1114.635673 Eh
Sum of electronic and thermal Enthalpies -1114.634728 Eh
Sum of electronic and thermal Free Energies -1114.697455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5561 -0.6780 0.5230 1.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5683 -110.3913 -106.6537 -8.4214 5.3623 2.0277

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