GENERAL INFO

Title: 000106082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 Cl 2 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: -2335.70098861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 -7.2227 -0.2770 7.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0294 -234.7186 -213.9394 0.0827 -0.0152 2.8423

JOB |

Energies

Energy Value Units
SCF Done: -2335.70094302 Eh
Zero-point correction 0.456990 Eh
Thermal correction to Energy 0.489387 Eh
Thermal correction to Enthalpy 0.490331 Eh
Thermal correction to Gibbs Free Energy 0.391731 Eh
Sum of electronic and zero-point Energies -2335.243953 Eh
Sum of electronic and thermal Energies -2335.211556 Eh
Sum of electronic and thermal Enthalpies -2335.210612 Eh
Sum of electronic and thermal Free Energies -2335.309212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2201 -0.0006 0.3406 7.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6526 -214.0291 -214.5961 0.0038 4.6519 0.0049

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