GENERAL INFO

Title: 000104451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 3
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: -1262.82606724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0710 0.1193 3.2152 6.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9459 -97.9273 -123.3209 -0.3905 1.0168 1.6387

JOB |

Energies

Energy Value Units
SCF Done: -1262.82604900 Eh
Zero-point correction 0.218627 Eh
Thermal correction to Energy 0.235404 Eh
Thermal correction to Enthalpy 0.236348 Eh
Thermal correction to Gibbs Free Energy 0.171280 Eh
Sum of electronic and zero-point Energies -1262.607422 Eh
Sum of electronic and thermal Energies -1262.590645 Eh
Sum of electronic and thermal Enthalpies -1262.589701 Eh
Sum of electronic and thermal Free Energies -1262.654769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1504 0.0878 -3.0609 6.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0047 -98.9379 -122.4549 0.2362 -0.2480 5.3896

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