GENERAL INFO

Title: 000285362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21Cl2NO5
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: -2390.33003870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6228 1.7714 -3.6354 7.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3953 -221.1570 -215.0856 0.8902 1.8903 0.6941

JOB |

Energies

Energy Value Units
SCF Done: -2390.33003874 Eh
Zero-point correction 0.412597 Eh
Thermal correction to Energy 0.444110 Eh
Thermal correction to Enthalpy 0.445054 Eh
Thermal correction to Gibbs Free Energy 0.343785 Eh
Sum of electronic and zero-point Energies -2389.917442 Eh
Sum of electronic and thermal Energies -2389.885929 Eh
Sum of electronic and thermal Enthalpies -2389.884984 Eh
Sum of electronic and thermal Free Energies -2389.986254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5176 1.0222 -1.6265 7.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6932 -214.0805 -216.0704 -3.4114 -7.0483 4.5185

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