GENERAL INFO

Title: 000228542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142263
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: -1591.20876955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8898 -0.4198 -2.0285 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8139 -167.2690 -180.4817 0.8023 -9.4700 -2.0772

JOB |

Energies

Energy Value Units
SCF Done: -1591.20877241 Eh
Zero-point correction 0.381424 Eh
Thermal correction to Energy 0.405610 Eh
Thermal correction to Enthalpy 0.406554 Eh
Thermal correction to Gibbs Free Energy 0.325574 Eh
Sum of electronic and zero-point Energies -1590.827348 Eh
Sum of electronic and thermal Energies -1590.803163 Eh
Sum of electronic and thermal Enthalpies -1590.802219 Eh
Sum of electronic and thermal Free Energies -1590.883198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8748 -0.2304 -2.0718 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5644 -166.9780 -180.3882 1.5171 -10.0610 -0.6969

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