GENERAL INFO

Title: 000112774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 21 Cl 1 N 2 O 2
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: -2026.14212478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4301 -3.1166 -2.2692 4.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3597 -232.9364 -223.0542 -12.7556 -18.0492 4.0376

JOB |

Energies

Energy Value Units
SCF Done: -2026.14207293 Eh
Zero-point correction 0.450736 Eh
Thermal correction to Energy 0.480979 Eh
Thermal correction to Enthalpy 0.481923 Eh
Thermal correction to Gibbs Free Energy 0.387557 Eh
Sum of electronic and zero-point Energies -2025.691337 Eh
Sum of electronic and thermal Energies -2025.661094 Eh
Sum of electronic and thermal Enthalpies -2025.660149 Eh
Sum of electronic and thermal Free Energies -2025.754515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4658 1.1559 3.6527 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7656 -225.8490 -230.1011 -10.6508 -19.3509 6.6787

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