GENERAL INFO

Title: 000287123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20ClNO
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: -1591.14591073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2438 -1.5095 -1.0200 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3502 -159.0560 -166.2720 -7.6897 -7.9706 -2.1284

JOB |

Energies

Energy Value Units
SCF Done: -1591.14591682 Eh
Zero-point correction 0.379516 Eh
Thermal correction to Energy 0.404177 Eh
Thermal correction to Enthalpy 0.405121 Eh
Thermal correction to Gibbs Free Energy 0.317727 Eh
Sum of electronic and zero-point Energies -1590.766400 Eh
Sum of electronic and thermal Energies -1590.741740 Eh
Sum of electronic and thermal Enthalpies -1590.740796 Eh
Sum of electronic and thermal Free Energies -1590.828190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4162 1.3301 0.8634 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9753 -157.7828 -165.0879 5.5925 6.7157 -0.8589

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