GENERAL INFO

Title: 000286707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO
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: -1037.59507400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1439 -3.0006 0.4800 3.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5775 -96.1308 -94.7634 12.9339 -2.5108 -2.8683

JOB |

Energies

Energy Value Units
SCF Done: -1037.59502809 Eh
Zero-point correction 0.222842 Eh
Thermal correction to Energy 0.236349 Eh
Thermal correction to Enthalpy 0.237293 Eh
Thermal correction to Gibbs Free Energy 0.180548 Eh
Sum of electronic and zero-point Energies -1037.372186 Eh
Sum of electronic and thermal Energies -1037.358679 Eh
Sum of electronic and thermal Enthalpies -1037.357735 Eh
Sum of electronic and thermal Free Energies -1037.414480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2408 -2.9983 0.1133 3.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7497 -96.2629 -95.9116 -14.4983 -0.1289 3.0269

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