GENERAL INFO

Title: 000240986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3
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: -962.804784230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9588 -1.5307 -4.4368 6.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0357 -123.9301 -132.1650 14.2206 -6.3615 -1.6206

JOB |

Energies

Energy Value Units
SCF Done: -962.804787768 Eh
Zero-point correction 0.386583 Eh
Thermal correction to Energy 0.406843 Eh
Thermal correction to Enthalpy 0.407788 Eh
Thermal correction to Gibbs Free Energy 0.339783 Eh
Sum of electronic and zero-point Energies -962.418204 Eh
Sum of electronic and thermal Energies -962.397944 Eh
Sum of electronic and thermal Enthalpies -962.397000 Eh
Sum of electronic and thermal Free Energies -962.465004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9654 1.4879 4.4440 6.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7757 -123.9708 -132.2746 -14.3131 6.6627 -1.5484

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