GENERAL INFO

Title: 000232884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24ClN
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: -1594.58370704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 -6.0297 3.8632 7.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3968 -196.6886 -186.2738 6.7799 -4.4399 14.8680

JOB |

Energies

Energy Value Units
SCF Done: -1594.58371224 Eh
Zero-point correction 0.430964 Eh
Thermal correction to Energy 0.456554 Eh
Thermal correction to Enthalpy 0.457498 Eh
Thermal correction to Gibbs Free Energy 0.373516 Eh
Sum of electronic and zero-point Energies -1594.152748 Eh
Sum of electronic and thermal Energies -1594.127158 Eh
Sum of electronic and thermal Enthalpies -1594.126214 Eh
Sum of electronic and thermal Free Energies -1594.210196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 -6.5312 -2.9329 7.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0934 -197.1329 -181.9830 -9.8174 -3.8910 -11.6861

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