GENERAL INFO

Title: 000223499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66965633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -0.6493 -0.3311 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5434 -90.3657 -103.5713 14.3235 2.3459 -1.7598

JOB |

Energies

Energy Value Units
SCF Done: -1075.66962340 Eh
Zero-point correction 0.227266 Eh
Thermal correction to Energy 0.241974 Eh
Thermal correction to Enthalpy 0.242918 Eh
Thermal correction to Gibbs Free Energy 0.183717 Eh
Sum of electronic and zero-point Energies -1075.442358 Eh
Sum of electronic and thermal Energies -1075.427650 Eh
Sum of electronic and thermal Enthalpies -1075.426706 Eh
Sum of electronic and thermal Free Energies -1075.485907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 -0.5541 0.0625 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9427 -89.6663 -102.4941 -13.6975 0.0467 3.1998

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