GENERAL INFO

Title: 000233171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135593
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: -1113.04318048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0442 -1.7394 -0.6991 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0761 -136.4446 -145.4125 -4.7145 2.6868 1.2150

JOB |

Energies

Energy Value Units
SCF Done: -1113.04307263 Eh
Zero-point correction 0.388956 Eh
Thermal correction to Energy 0.414650 Eh
Thermal correction to Enthalpy 0.415594 Eh
Thermal correction to Gibbs Free Energy 0.327880 Eh
Sum of electronic and zero-point Energies -1112.654117 Eh
Sum of electronic and thermal Energies -1112.628423 Eh
Sum of electronic and thermal Enthalpies -1112.627479 Eh
Sum of electronic and thermal Free Energies -1112.715193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 1.5765 -0.6935 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7493 -135.4645 -145.2053 -5.4386 -4.2787 0.3515

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