GENERAL INFO

Title: 000218941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClO2
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: -1348.28888560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 2.7488 -1.6401 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6187 -141.4085 -138.1500 -1.1403 1.6380 4.7106

JOB |

Energies

Energy Value Units
SCF Done: -1348.28889014 Eh
Zero-point correction 0.398405 Eh
Thermal correction to Energy 0.419196 Eh
Thermal correction to Enthalpy 0.420140 Eh
Thermal correction to Gibbs Free Energy 0.348166 Eh
Sum of electronic and zero-point Energies -1347.890485 Eh
Sum of electronic and thermal Energies -1347.869694 Eh
Sum of electronic and thermal Enthalpies -1347.868750 Eh
Sum of electronic and thermal Free Energies -1347.940724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0890 -3.1978 0.1121 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5350 -143.7863 -134.9368 1.8736 -0.8428 1.1100

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