GENERAL INFO

Title: 000231536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23Cl
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: -1348.99867487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 0.1088 -2.6620 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5385 -136.8859 -152.5595 -0.3896 7.2947 0.7958

JOB |

Energies

Energy Value Units
SCF Done: -1348.99865943 Eh
Zero-point correction 0.386494 Eh
Thermal correction to Energy 0.409055 Eh
Thermal correction to Enthalpy 0.409999 Eh
Thermal correction to Gibbs Free Energy 0.331199 Eh
Sum of electronic and zero-point Energies -1348.612165 Eh
Sum of electronic and thermal Energies -1348.589605 Eh
Sum of electronic and thermal Enthalpies -1348.588661 Eh
Sum of electronic and thermal Free Energies -1348.667460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 0.0423 -2.6116 3.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2811 -136.8562 -151.4200 -0.2617 7.8624 0.4007

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