GENERAL INFO

Title: 000242192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O4
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: -1797.34186023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 -2.4534 -1.9984 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9999 -132.7313 -136.6771 9.4093 -12.0596 8.1850

JOB |

Energies

Energy Value Units
SCF Done: -1797.34181661 Eh
Zero-point correction 0.213917 Eh
Thermal correction to Energy 0.232761 Eh
Thermal correction to Enthalpy 0.233705 Eh
Thermal correction to Gibbs Free Energy 0.161245 Eh
Sum of electronic and zero-point Energies -1797.127899 Eh
Sum of electronic and thermal Energies -1797.109056 Eh
Sum of electronic and thermal Enthalpies -1797.108111 Eh
Sum of electronic and thermal Free Energies -1797.180571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.0018 -3.1641 3.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0683 -133.0558 -124.7943 22.0497 -0.0051 0.0234

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