GENERAL INFO

Title: 000282385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18ClNO
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: -1513.90346376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6681 -0.8406 -0.4740 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2987 -148.8539 -158.9985 3.5597 0.9659 6.5755

JOB |

Energies

Energy Value Units
SCF Done: -1513.90348257 Eh
Zero-point correction 0.349768 Eh
Thermal correction to Energy 0.371046 Eh
Thermal correction to Enthalpy 0.371991 Eh
Thermal correction to Gibbs Free Energy 0.297285 Eh
Sum of electronic and zero-point Energies -1513.553715 Eh
Sum of electronic and thermal Energies -1513.532436 Eh
Sum of electronic and thermal Enthalpies -1513.531492 Eh
Sum of electronic and thermal Free Energies -1513.606197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6438 0.8637 -0.5596 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1233 -149.0355 -158.9637 3.6507 -1.4154 -6.5450

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