GENERAL INFO

Title: 000262007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24ClNO2
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: -1782.90362847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5123 2.5391 -1.7421 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2640 -201.9093 -190.3225 -1.5936 -3.7955 -0.2789

JOB |

Energies

Energy Value Units
SCF Done: -1782.90364159 Eh
Zero-point correction 0.445593 Eh
Thermal correction to Energy 0.474287 Eh
Thermal correction to Enthalpy 0.475231 Eh
Thermal correction to Gibbs Free Energy 0.382112 Eh
Sum of electronic and zero-point Energies -1782.458048 Eh
Sum of electronic and thermal Energies -1782.429355 Eh
Sum of electronic and thermal Enthalpies -1782.428410 Eh
Sum of electronic and thermal Free Energies -1782.521530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7596 4.3790 -1.4371 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8551 -193.3683 -191.6433 7.5039 -2.0080 -1.4179

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