GENERAL INFO

Title: 000046629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 3 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: -2254.49956179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8354 4.9809 0.2031 5.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8888 -137.6491 -147.0392 -2.1442 -27.6769 1.1010

JOB |

Energies

Energy Value Units
SCF Done: -2254.49956536 Eh
Zero-point correction 0.172612 Eh
Thermal correction to Energy 0.192487 Eh
Thermal correction to Enthalpy 0.193431 Eh
Thermal correction to Gibbs Free Energy 0.119903 Eh
Sum of electronic and zero-point Energies -2254.326953 Eh
Sum of electronic and thermal Energies -2254.307078 Eh
Sum of electronic and thermal Enthalpies -2254.306134 Eh
Sum of electronic and thermal Free Energies -2254.379662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9631 -2.5783 4.1786 5.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8206 -142.9383 -140.9893 26.6659 11.1728 -4.4920

Report data Creative Commons License
This HTML file Creative Commons License