GENERAL INFO

Title: 000263005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClO4
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: -1568.70305513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0350 1.5327 2.9271 3.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9847 -133.2520 -156.3889 1.2052 1.2176 -6.8747

JOB |

Energies

Energy Value Units
SCF Done: -1568.70294568 Eh
Zero-point correction 0.302295 Eh
Thermal correction to Energy 0.324921 Eh
Thermal correction to Enthalpy 0.325865 Eh
Thermal correction to Gibbs Free Energy 0.244913 Eh
Sum of electronic and zero-point Energies -1568.400650 Eh
Sum of electronic and thermal Energies -1568.378025 Eh
Sum of electronic and thermal Enthalpies -1568.377081 Eh
Sum of electronic and thermal Free Energies -1568.458032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9757 1.8371 2.7899 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2825 -132.2127 -156.7547 0.3352 1.2141 -5.5841

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