GENERAL INFO

Title: 000287832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClO2
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: -1264.97260177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0224 -0.6798 3.1430 7.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1554 -124.5615 -119.4585 -0.8542 2.0530 -3.7440

JOB |

Energies

Energy Value Units
SCF Done: -1264.97259704 Eh
Zero-point correction 0.249982 Eh
Thermal correction to Energy 0.266601 Eh
Thermal correction to Enthalpy 0.267546 Eh
Thermal correction to Gibbs Free Energy 0.203650 Eh
Sum of electronic and zero-point Energies -1264.722615 Eh
Sum of electronic and thermal Energies -1264.705996 Eh
Sum of electronic and thermal Enthalpies -1264.705051 Eh
Sum of electronic and thermal Free Energies -1264.768947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9430 0.7491 3.2979 7.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9192 -123.6988 -119.9297 -1.4405 -3.5771 4.3355

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