GENERAL INFO

Title: 000050201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 O 8
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: -1909.64892354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3307 -1.8562 3.9739 5.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4252 -201.6256 -185.0120 0.5983 5.7284 -4.5582

JOB |

Energies

Energy Value Units
SCF Done: -1909.64892557 Eh
Zero-point correction 0.361291 Eh
Thermal correction to Energy 0.392734 Eh
Thermal correction to Enthalpy 0.393678 Eh
Thermal correction to Gibbs Free Energy 0.297105 Eh
Sum of electronic and zero-point Energies -1909.287634 Eh
Sum of electronic and thermal Energies -1909.256192 Eh
Sum of electronic and thermal Enthalpies -1909.255248 Eh
Sum of electronic and thermal Free Energies -1909.351820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9987 2.1298 4.0977 5.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9737 -201.5036 -186.4031 2.6634 -4.2827 4.2927

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