GENERAL INFO

Title: 000289508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O5
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: -1113.13710871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 1.8988 -1.5488 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0346 -132.7616 -145.1973 6.3114 -1.5967 -15.2436

JOB |

Energies

Energy Value Units
SCF Done: -1113.13709593 Eh
Zero-point correction 0.395245 Eh
Thermal correction to Energy 0.418622 Eh
Thermal correction to Enthalpy 0.419567 Eh
Thermal correction to Gibbs Free Energy 0.342456 Eh
Sum of electronic and zero-point Energies -1112.741851 Eh
Sum of electronic and thermal Energies -1112.718474 Eh
Sum of electronic and thermal Enthalpies -1112.717529 Eh
Sum of electronic and thermal Free Energies -1112.794640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 1.9404 -1.5065 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2060 -131.9658 -145.9192 6.5088 -1.2107 -14.8879

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