GENERAL INFO

Title: 000200782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 O 1
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: -1038.80828483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0458 -2.1655 -1.3493 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7649 -100.1211 -92.7262 10.3439 7.1377 -8.2318

JOB |

Energies

Energy Value Units
SCF Done: -1038.80829426 Eh
Zero-point correction 0.245702 Eh
Thermal correction to Energy 0.259598 Eh
Thermal correction to Enthalpy 0.260542 Eh
Thermal correction to Gibbs Free Energy 0.202898 Eh
Sum of electronic and zero-point Energies -1038.562592 Eh
Sum of electronic and thermal Energies -1038.548697 Eh
Sum of electronic and thermal Enthalpies -1038.547752 Eh
Sum of electronic and thermal Free Energies -1038.605396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 2.5332 -0.8258 3.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0570 -102.7858 -89.1471 12.0379 -4.6737 5.1777

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