GENERAL INFO

Title: 000066529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 1 O 4
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: -1335.60531947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5438 1.6003 0.0655 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9107 -126.1874 -121.0000 7.1555 0.9015 -0.1347

JOB |

Energies

Energy Value Units
SCF Done: -1335.60531596 Eh
Zero-point correction 0.180048 Eh
Thermal correction to Energy 0.195835 Eh
Thermal correction to Enthalpy 0.196779 Eh
Thermal correction to Gibbs Free Energy 0.134199 Eh
Sum of electronic and zero-point Energies -1335.425268 Eh
Sum of electronic and thermal Energies -1335.409481 Eh
Sum of electronic and thermal Enthalpies -1335.408537 Eh
Sum of electronic and thermal Free Energies -1335.471117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6462 1.3506 -0.0559 3.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5425 -124.7513 -121.0157 -7.6831 0.5219 0.0561

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