GENERAL INFO

Title: 000276492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO2
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: -1266.16751047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3449 2.5118 -4.3385 5.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9879 -117.4154 -135.0802 0.5990 -0.7626 -2.1087

JOB |

Energies

Energy Value Units
SCF Done: -1266.16748812 Eh
Zero-point correction 0.270138 Eh
Thermal correction to Energy 0.288645 Eh
Thermal correction to Enthalpy 0.289589 Eh
Thermal correction to Gibbs Free Energy 0.217639 Eh
Sum of electronic and zero-point Energies -1265.897350 Eh
Sum of electronic and thermal Energies -1265.878844 Eh
Sum of electronic and thermal Enthalpies -1265.877899 Eh
Sum of electronic and thermal Free Energies -1265.949849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7212 -1.1671 4.6757 5.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1220 -119.8975 -130.4780 -0.3924 2.1783 -6.6296

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