GENERAL INFO

Title: 000281024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176140
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: -1075.65938043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3789 -0.8934 0.0527 2.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4049 -111.2945 -91.3468 -6.8164 -1.8399 -4.2101

JOB |

Energies

Energy Value Units
SCF Done: -1075.65936600 Eh
Zero-point correction 0.228421 Eh
Thermal correction to Energy 0.242684 Eh
Thermal correction to Enthalpy 0.243628 Eh
Thermal correction to Gibbs Free Energy 0.184937 Eh
Sum of electronic and zero-point Energies -1075.430945 Eh
Sum of electronic and thermal Energies -1075.416682 Eh
Sum of electronic and thermal Enthalpies -1075.415738 Eh
Sum of electronic and thermal Free Energies -1075.474429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3956 -0.8099 0.2547 2.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1930 -105.2019 -97.4373 5.5009 -3.9647 10.1463

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