GENERAL INFO

Title: 000253403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158227
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: -1382.30848476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5460 -0.5076 -1.6637 1.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0284 -130.8628 -157.2385 6.3948 4.0864 2.2689

JOB |

Energies

Energy Value Units
SCF Done: -1382.30835072 Eh
Zero-point correction 0.306931 Eh
Thermal correction to Energy 0.325590 Eh
Thermal correction to Enthalpy 0.326535 Eh
Thermal correction to Gibbs Free Energy 0.258616 Eh
Sum of electronic and zero-point Energies -1382.001419 Eh
Sum of electronic and thermal Energies -1381.982760 Eh
Sum of electronic and thermal Enthalpies -1381.981816 Eh
Sum of electronic and thermal Free Energies -1382.049735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 -0.4132 -1.6976 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6675 -131.9420 -156.2658 5.8038 5.3101 2.9802

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