GENERAL INFO

Title: 000262009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24ClNO
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: -1593.56337865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4340 2.0659 -0.1425 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3286 -164.9795 -167.7006 6.8479 1.0035 -0.5630

JOB |

Energies

Energy Value Units
SCF Done: -1593.56333066 Eh
Zero-point correction 0.424161 Eh
Thermal correction to Energy 0.450053 Eh
Thermal correction to Enthalpy 0.450997 Eh
Thermal correction to Gibbs Free Energy 0.367807 Eh
Sum of electronic and zero-point Energies -1593.139170 Eh
Sum of electronic and thermal Energies -1593.113278 Eh
Sum of electronic and thermal Enthalpies -1593.112334 Eh
Sum of electronic and thermal Free Energies -1593.195523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9778 1.8665 0.1908 2.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8902 -161.4476 -167.7114 -3.2163 1.1487 0.5278

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