GENERAL INFO

Title: 000245777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO4
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: -1414.07481237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2584 2.4170 1.1893 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0786 -131.5466 -144.4466 -11.4918 -7.0116 5.4595

JOB |

Energies

Energy Value Units
SCF Done: -1414.07474003 Eh
Zero-point correction 0.235895 Eh
Thermal correction to Energy 0.253781 Eh
Thermal correction to Enthalpy 0.254725 Eh
Thermal correction to Gibbs Free Energy 0.188595 Eh
Sum of electronic and zero-point Energies -1413.838845 Eh
Sum of electronic and thermal Energies -1413.820959 Eh
Sum of electronic and thermal Enthalpies -1413.820015 Eh
Sum of electronic and thermal Free Energies -1413.886145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7323 0.4401 -1.6740 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1542 -145.4946 -135.7226 0.8638 -11.7869 -3.6532

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