GENERAL INFO

Title: 000241486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24ClNO2
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: -1668.73192676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6116 2.5092 -2.7933 4.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0337 -164.8029 -176.9966 2.8588 -6.1326 -8.2264

JOB |

Energies

Energy Value Units
SCF Done: -1668.73188847 Eh
Zero-point correction 0.428136 Eh
Thermal correction to Energy 0.455437 Eh
Thermal correction to Enthalpy 0.456381 Eh
Thermal correction to Gibbs Free Energy 0.367063 Eh
Sum of electronic and zero-point Energies -1668.303753 Eh
Sum of electronic and thermal Energies -1668.276451 Eh
Sum of electronic and thermal Enthalpies -1668.275507 Eh
Sum of electronic and thermal Free Energies -1668.364826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 -2.4935 -3.0163 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6840 -164.9226 -174.1893 1.1356 8.4559 8.7638

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