GENERAL INFO

Title: 000222858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18Cl2O4
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: -2258.80997112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.1235 -3.5948 3.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4048 -205.4927 -199.6594 -8.0290 -0.1838 -0.2176

JOB |

Energies

Energy Value Units
SCF Done: -2258.80994361 Eh
Zero-point correction 0.371685 Eh
Thermal correction to Energy 0.400389 Eh
Thermal correction to Enthalpy 0.401334 Eh
Thermal correction to Gibbs Free Energy 0.306755 Eh
Sum of electronic and zero-point Energies -2258.438259 Eh
Sum of electronic and thermal Energies -2258.409554 Eh
Sum of electronic and thermal Enthalpies -2258.408610 Eh
Sum of electronic and thermal Free Energies -2258.503188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0273 3.5968 3.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8735 -206.0330 -198.6294 6.4663 0.0218 -0.0602

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