GENERAL INFO

Title: 000042121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1264.00639646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0647 -0.1021 2.0523 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0467 -114.2204 -114.6476 -22.1234 5.8272 1.2706

JOB |

Energies

Energy Value Units
SCF Done: -1264.00638031 Eh
Zero-point correction 0.241119 Eh
Thermal correction to Energy 0.258509 Eh
Thermal correction to Enthalpy 0.259454 Eh
Thermal correction to Gibbs Free Energy 0.191453 Eh
Sum of electronic and zero-point Energies -1263.765261 Eh
Sum of electronic and thermal Energies -1263.747871 Eh
Sum of electronic and thermal Enthalpies -1263.746927 Eh
Sum of electronic and thermal Free Energies -1263.814928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9744 -0.2090 2.0891 2.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5074 -111.7602 -114.2693 -21.2712 5.3492 0.4402

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