GENERAL INFO

Title: 000118936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1338.93519824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2483 -0.6497 -0.1119 3.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0421 -126.2414 -129.6730 11.9355 6.2172 5.3970

JOB |

Energies

Energy Value Units
SCF Done: -1338.93518178 Eh
Zero-point correction 0.230873 Eh
Thermal correction to Energy 0.248422 Eh
Thermal correction to Enthalpy 0.249366 Eh
Thermal correction to Gibbs Free Energy 0.181913 Eh
Sum of electronic and zero-point Energies -1338.704309 Eh
Sum of electronic and thermal Energies -1338.686760 Eh
Sum of electronic and thermal Enthalpies -1338.685815 Eh
Sum of electronic and thermal Free Energies -1338.753269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2378 -0.6784 0.2103 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3856 -121.4066 -133.7070 14.4527 -0.6718 0.4543

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