GENERAL INFO

Title: 000074739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 2
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: -1036.62322592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 -2.1939 1.6734 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7981 -95.9490 -91.3100 3.1025 -3.3237 5.4489

JOB |

Energies

Energy Value Units
SCF Done: -1036.62315739 Eh
Zero-point correction 0.214528 Eh
Thermal correction to Energy 0.227698 Eh
Thermal correction to Enthalpy 0.228642 Eh
Thermal correction to Gibbs Free Energy 0.173138 Eh
Sum of electronic and zero-point Energies -1036.408629 Eh
Sum of electronic and thermal Energies -1036.395460 Eh
Sum of electronic and thermal Enthalpies -1036.394515 Eh
Sum of electronic and thermal Free Energies -1036.450019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2250 -2.2105 1.4462 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2635 -95.0378 -90.0932 4.3926 -3.3014 4.0782

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