GENERAL INFO

Title: 000226692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClO
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: -1156.56192344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4521 -3.0467 -0.5909 6.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9902 -111.4609 -116.7500 -12.2364 -2.9206 0.2533

JOB |

Energies

Energy Value Units
SCF Done: -1156.56195195 Eh
Zero-point correction 0.326360 Eh
Thermal correction to Energy 0.345239 Eh
Thermal correction to Enthalpy 0.346183 Eh
Thermal correction to Gibbs Free Energy 0.280004 Eh
Sum of electronic and zero-point Energies -1156.235592 Eh
Sum of electronic and thermal Energies -1156.216713 Eh
Sum of electronic and thermal Enthalpies -1156.215768 Eh
Sum of electronic and thermal Free Energies -1156.281948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8037 2.2538 -0.7697 6.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1877 -107.5585 -117.1451 -7.8356 3.7356 -0.0801

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