GENERAL INFO

Title: 000047530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 Cl 1 N 1 O 6
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: -2045.45784570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4070 1.2207 2.4750 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7247 -217.1306 -220.7149 0.2456 13.1507 -7.5921

JOB |

Energies

Energy Value Units
SCF Done: -2045.45784440 Eh
Zero-point correction 0.455018 Eh
Thermal correction to Energy 0.487761 Eh
Thermal correction to Enthalpy 0.488705 Eh
Thermal correction to Gibbs Free Energy 0.386152 Eh
Sum of electronic and zero-point Energies -2045.002826 Eh
Sum of electronic and thermal Energies -2044.970084 Eh
Sum of electronic and thermal Enthalpies -2044.969140 Eh
Sum of electronic and thermal Free Energies -2045.071692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 0.5135 2.8946 3.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0837 -213.4969 -223.9014 -3.4053 14.3282 -3.5813

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