GENERAL INFO

Title: 000267511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21ClO7
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: -1988.01303035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3965 -3.9843 -1.0263 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0661 -199.3853 -193.4002 4.6508 3.2191 6.3606

JOB |

Energies

Energy Value Units
SCF Done: -1988.01306839 Eh
Zero-point correction 0.411930 Eh
Thermal correction to Energy 0.441087 Eh
Thermal correction to Enthalpy 0.442032 Eh
Thermal correction to Gibbs Free Energy 0.347007 Eh
Sum of electronic and zero-point Energies -1987.601138 Eh
Sum of electronic and thermal Energies -1987.571981 Eh
Sum of electronic and thermal Enthalpies -1987.571037 Eh
Sum of electronic and thermal Free Energies -1987.666062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4318 3.2667 2.4654 4.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4659 -201.8219 -186.6512 1.3589 -6.3085 1.6462

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