GENERAL INFO

Title: 000180299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 O 5
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: -1912.90402394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 2.7235 1.0015 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2207 -148.4080 -143.6473 15.6631 -8.7842 -4.9951

JOB |

Energies

Energy Value Units
SCF Done: -1912.90397979 Eh
Zero-point correction 0.265566 Eh
Thermal correction to Energy 0.288482 Eh
Thermal correction to Enthalpy 0.289426 Eh
Thermal correction to Gibbs Free Energy 0.209448 Eh
Sum of electronic and zero-point Energies -1912.638413 Eh
Sum of electronic and thermal Energies -1912.615498 Eh
Sum of electronic and thermal Enthalpies -1912.614554 Eh
Sum of electronic and thermal Free Energies -1912.694532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3155 -1.1376 -2.6023 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7014 -143.9068 -148.8882 -7.5253 16.6296 -5.3603

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