GENERAL INFO

Title: 000253401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15Cl
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: -1382.29978847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 0.8497 1.7469 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1327 -124.6490 -157.0932 0.8255 -0.2778 2.4561

JOB |

Energies

Energy Value Units
SCF Done: -1382.29969122 Eh
Zero-point correction 0.306974 Eh
Thermal correction to Energy 0.325560 Eh
Thermal correction to Enthalpy 0.326504 Eh
Thermal correction to Gibbs Free Energy 0.258974 Eh
Sum of electronic and zero-point Energies -1381.992718 Eh
Sum of electronic and thermal Energies -1381.974131 Eh
Sum of electronic and thermal Enthalpies -1381.973187 Eh
Sum of electronic and thermal Free Energies -1382.040717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 0.7523 -1.7915 1.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2342 -125.1854 -156.1915 0.2448 -1.1545 -4.0535

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