GENERAL INFO

Title: 000055270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 Cl 1 N 3 O 4
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: -1966.50806219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1818 7.5777 1.5072 8.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9160 -207.2590 -216.8139 -4.5797 8.0863 -2.2516

JOB |

Energies

Energy Value Units
SCF Done: -1966.50802795 Eh
Zero-point correction 0.452145 Eh
Thermal correction to Energy 0.484889 Eh
Thermal correction to Enthalpy 0.485834 Eh
Thermal correction to Gibbs Free Energy 0.381472 Eh
Sum of electronic and zero-point Energies -1966.055883 Eh
Sum of electronic and thermal Energies -1966.023138 Eh
Sum of electronic and thermal Enthalpies -1966.022194 Eh
Sum of electronic and thermal Free Energies -1966.126556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1095 7.7036 0.8943 8.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9133 -207.5321 -215.4526 -3.5172 10.6417 -3.5296

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