GENERAL INFO

Title: 000282386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17Cl2NO
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: -1973.27305461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8405 -3.4688 -0.7636 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3984 -163.3396 -169.4301 9.2770 5.8537 -3.9306

JOB |

Energies

Energy Value Units
SCF Done: -1973.27304692 Eh
Zero-point correction 0.339626 Eh
Thermal correction to Energy 0.362322 Eh
Thermal correction to Enthalpy 0.363267 Eh
Thermal correction to Gibbs Free Energy 0.285026 Eh
Sum of electronic and zero-point Energies -1972.933421 Eh
Sum of electronic and thermal Energies -1972.910725 Eh
Sum of electronic and thermal Enthalpies -1972.909780 Eh
Sum of electronic and thermal Free Energies -1972.988021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9618 3.4085 -0.5413 4.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7367 -162.7354 -168.7285 6.6620 -4.4782 3.4623

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