GENERAL INFO

Title: 000015577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1190.28426811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2988 -1.7073 -0.4899 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9488 -109.1413 -108.6656 9.0475 2.9032 1.2878

JOB |

Energies

Energy Value Units
SCF Done: -1190.28422180 Eh
Zero-point correction 0.271679 Eh
Thermal correction to Energy 0.289676 Eh
Thermal correction to Enthalpy 0.290620 Eh
Thermal correction to Gibbs Free Energy 0.223551 Eh
Sum of electronic and zero-point Energies -1190.012543 Eh
Sum of electronic and thermal Energies -1189.994546 Eh
Sum of electronic and thermal Enthalpies -1189.993602 Eh
Sum of electronic and thermal Free Energies -1190.060671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2808 -1.7953 -0.2901 4.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3377 -108.6876 -109.0380 9.5753 1.5895 1.7448

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