GENERAL INFO

Title: 000258477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94414777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6204 -0.9277 2.4681 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0224 -109.4098 -109.5781 -1.5929 -2.4827 -1.0256

JOB |

Energies

Energy Value Units
SCF Done: -1152.94415586 Eh
Zero-point correction 0.259041 Eh
Thermal correction to Energy 0.276371 Eh
Thermal correction to Enthalpy 0.277315 Eh
Thermal correction to Gibbs Free Energy 0.211858 Eh
Sum of electronic and zero-point Energies -1152.685115 Eh
Sum of electronic and thermal Energies -1152.667785 Eh
Sum of electronic and thermal Enthalpies -1152.666841 Eh
Sum of electronic and thermal Free Energies -1152.732298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3179 -0.3551 -1.6393 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7490 -109.3999 -108.1227 0.3180 -1.5935 1.9171

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