GENERAL INFO

Title: 000290810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O4
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: -1038.00757756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7690 2.9598 -0.1483 3.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8793 -141.2384 -131.9946 7.5791 0.3950 -1.3027

JOB |

Energies

Energy Value Units
SCF Done: -1038.00766214 Eh
Zero-point correction 0.390534 Eh
Thermal correction to Energy 0.412615 Eh
Thermal correction to Enthalpy 0.413559 Eh
Thermal correction to Gibbs Free Energy 0.339689 Eh
Sum of electronic and zero-point Energies -1037.617128 Eh
Sum of electronic and thermal Energies -1037.595048 Eh
Sum of electronic and thermal Enthalpies -1037.594103 Eh
Sum of electronic and thermal Free Energies -1037.667973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6167 2.9864 -0.2727 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1364 -140.7525 -132.4876 -6.2302 1.7059 2.4853

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