GENERAL INFO

Title: 000237174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20Cl2
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: -1921.32702362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -0.0169 -0.0093 0.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3117 -158.9029 -178.7579 2.6857 1.3752 -2.1166

JOB |

Energies

Energy Value Units
SCF Done: -1921.32702290 Eh
Zero-point correction 0.373133 Eh
Thermal correction to Energy 0.396796 Eh
Thermal correction to Enthalpy 0.397740 Eh
Thermal correction to Gibbs Free Energy 0.320271 Eh
Sum of electronic and zero-point Energies -1920.953890 Eh
Sum of electronic and thermal Energies -1920.930227 Eh
Sum of electronic and thermal Enthalpies -1920.929282 Eh
Sum of electronic and thermal Free Energies -1921.006751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 0.0247 -0.0091 0.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6282 -160.6445 -178.6984 0.1196 -0.0421 2.7230

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