GENERAL INFO

Title: 000292890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO3
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: -1341.26663514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4484 2.0683 0.2258 4.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2524 -119.2172 -131.8717 -4.3028 -3.8673 -2.5572

JOB |

Energies

Energy Value Units
SCF Done: -1341.26666087 Eh
Zero-point correction 0.272769 Eh
Thermal correction to Energy 0.293186 Eh
Thermal correction to Enthalpy 0.294130 Eh
Thermal correction to Gibbs Free Energy 0.220756 Eh
Sum of electronic and zero-point Energies -1340.993892 Eh
Sum of electronic and thermal Energies -1340.973475 Eh
Sum of electronic and thermal Enthalpies -1340.972531 Eh
Sum of electronic and thermal Free Energies -1341.045905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3670 2.2034 -0.1689 4.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8796 -119.5693 -131.7464 3.9044 -4.1042 2.3249

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