GENERAL INFO

Title: 000153137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 7
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: -1641.91454459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8659 -2.0322 -1.2387 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2757 -153.8619 -158.7924 7.1166 3.8624 -6.3471

JOB |

Energies

Energy Value Units
SCF Done: -1641.91457414 Eh
Zero-point correction 0.289116 Eh
Thermal correction to Energy 0.312806 Eh
Thermal correction to Enthalpy 0.313750 Eh
Thermal correction to Gibbs Free Energy 0.231438 Eh
Sum of electronic and zero-point Energies -1641.625458 Eh
Sum of electronic and thermal Energies -1641.601768 Eh
Sum of electronic and thermal Enthalpies -1641.600824 Eh
Sum of electronic and thermal Free Energies -1641.683137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8453 -2.0996 -1.1715 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5815 -163.7651 -149.4874 -5.0196 -5.4711 -2.2999

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