GENERAL INFO

Title: 000275518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26Cl2O2
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: -2075.19815518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0005 0.2681 0.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9485 -205.8704 -186.2835 -1.5792 0.0036 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -2075.19809521 Eh
Zero-point correction 0.444526 Eh
Thermal correction to Energy 0.474833 Eh
Thermal correction to Enthalpy 0.475778 Eh
Thermal correction to Gibbs Free Energy 0.377145 Eh
Sum of electronic and zero-point Energies -2074.753569 Eh
Sum of electronic and thermal Energies -2074.723262 Eh
Sum of electronic and thermal Enthalpies -2074.722318 Eh
Sum of electronic and thermal Free Energies -2074.820950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0004 0.2681 0.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9117 -205.9075 -186.2086 0.1694 0.0008 -0.0044

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