GENERAL INFO

Title: 000044152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29111
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: -2045.46094457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2926 2.0138 0.7449 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1144 -204.9250 -219.4867 7.1355 1.2956 -1.2906

JOB |

Energies

Energy Value Units
SCF Done: -2045.46096427 Eh
Zero-point correction 0.454372 Eh
Thermal correction to Energy 0.488270 Eh
Thermal correction to Enthalpy 0.489214 Eh
Thermal correction to Gibbs Free Energy 0.383032 Eh
Sum of electronic and zero-point Energies -2045.006592 Eh
Sum of electronic and thermal Energies -2044.972695 Eh
Sum of electronic and thermal Enthalpies -2044.971750 Eh
Sum of electronic and thermal Free Energies -2045.077932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1862 -2.0196 0.8933 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6810 -204.1884 -219.7556 5.3042 -2.5455 -0.4510

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