GENERAL INFO

Title: 000257933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClO
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: -1273.11799333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3836 0.1893 0.6420 4.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0424 -134.4137 -128.7275 0.1182 0.1206 0.1117

JOB |

Energies

Energy Value Units
SCF Done: -1273.11798484 Eh
Zero-point correction 0.394886 Eh
Thermal correction to Energy 0.413951 Eh
Thermal correction to Enthalpy 0.414895 Eh
Thermal correction to Gibbs Free Energy 0.347522 Eh
Sum of electronic and zero-point Energies -1272.723099 Eh
Sum of electronic and thermal Energies -1272.704034 Eh
Sum of electronic and thermal Enthalpies -1272.703090 Eh
Sum of electronic and thermal Free Energies -1272.770463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3700 0.2082 -0.7239 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1358 -134.4093 -128.7592 -0.1351 -0.1529 -0.1635

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