GENERAL INFO

Title: 000236773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClO
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: -1189.83098395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 -1.9123 -0.1977 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5767 -101.9321 -122.4235 -6.2864 2.0153 -2.1043

JOB |

Energies

Energy Value Units
SCF Done: -1189.83098810 Eh
Zero-point correction 0.246517 Eh
Thermal correction to Energy 0.262067 Eh
Thermal correction to Enthalpy 0.263012 Eh
Thermal correction to Gibbs Free Energy 0.200848 Eh
Sum of electronic and zero-point Energies -1189.584471 Eh
Sum of electronic and thermal Energies -1189.568921 Eh
Sum of electronic and thermal Enthalpies -1189.567977 Eh
Sum of electronic and thermal Free Energies -1189.630140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2992 -1.9403 0.1801 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1063 -101.9473 -122.3396 5.5738 2.1519 2.5664

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