GENERAL INFO

Title: 000244246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2O
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: -1651.61279305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 -5.2611 1.1351 6.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0190 -135.2573 -126.7924 3.5475 7.4411 -0.4228

JOB |

Energies

Energy Value Units
SCF Done: -1651.61281606 Eh
Zero-point correction 0.278261 Eh
Thermal correction to Energy 0.296607 Eh
Thermal correction to Enthalpy 0.297551 Eh
Thermal correction to Gibbs Free Energy 0.228853 Eh
Sum of electronic and zero-point Energies -1651.334555 Eh
Sum of electronic and thermal Energies -1651.316209 Eh
Sum of electronic and thermal Enthalpies -1651.315265 Eh
Sum of electronic and thermal Free Energies -1651.383963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6614 -5.1017 -1.9266 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4570 -132.6225 -126.9850 -2.8819 6.9897 -0.5990

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