GENERAL INFO

Title: 000239638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClO4
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: -1571.05466537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5413 -3.1782 3.7380 5.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2836 -141.2174 -165.6236 8.8534 3.1726 2.8609

JOB |

Energies

Energy Value Units
SCF Done: -1571.05458372 Eh
Zero-point correction 0.342847 Eh
Thermal correction to Energy 0.367396 Eh
Thermal correction to Enthalpy 0.368340 Eh
Thermal correction to Gibbs Free Energy 0.288500 Eh
Sum of electronic and zero-point Energies -1570.711737 Eh
Sum of electronic and thermal Energies -1570.687188 Eh
Sum of electronic and thermal Enthalpies -1570.686243 Eh
Sum of electronic and thermal Free Energies -1570.766084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 -2.9317 -4.4603 5.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8321 -137.9764 -165.4367 -10.2436 -3.6899 2.4480

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