GENERAL INFO

Title: 000242694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145853
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: -1113.15937896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 0.6553 0.2242 0.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1559 -130.5738 -141.3761 -6.7763 -4.7729 -4.4030

JOB |

Energies

Energy Value Units
SCF Done: -1113.15951192 Eh
Zero-point correction 0.395436 Eh
Thermal correction to Energy 0.418731 Eh
Thermal correction to Enthalpy 0.419675 Eh
Thermal correction to Gibbs Free Energy 0.342728 Eh
Sum of electronic and zero-point Energies -1112.764076 Eh
Sum of electronic and thermal Energies -1112.740781 Eh
Sum of electronic and thermal Enthalpies -1112.739837 Eh
Sum of electronic and thermal Free Energies -1112.816784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2298 0.6856 -0.2355 0.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4144 -132.3486 -141.3473 8.2219 -4.3500 4.4838

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