GENERAL INFO

Title: 000272649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H14Cl2O6
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: -2406.66962449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0825 -2.5394 12.0183 13.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7270 -217.3178 -228.9809 0.8284 6.3392 -11.3306

JOB |

Energies

Energy Value Units
SCF Done: -2406.66964331 Eh
Zero-point correction 0.335349 Eh
Thermal correction to Energy 0.364401 Eh
Thermal correction to Enthalpy 0.365345 Eh
Thermal correction to Gibbs Free Energy 0.273393 Eh
Sum of electronic and zero-point Energies -2406.334294 Eh
Sum of electronic and thermal Energies -2406.305242 Eh
Sum of electronic and thermal Enthalpies -2406.304298 Eh
Sum of electronic and thermal Free Energies -2406.396250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2864 -2.3746 -12.8006 13.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7377 -216.6855 -226.6681 -6.6841 5.1548 15.7407

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