GENERAL INFO

Title: 000299457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O4
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: -1042.72174236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 4.3236 3.7514 5.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3300 -155.6755 -150.7075 -7.3090 9.7092 -10.8023

JOB |

Energies

Energy Value Units
SCF Done: -1042.72163420 Eh
Zero-point correction 0.475665 Eh
Thermal correction to Energy 0.502599 Eh
Thermal correction to Enthalpy 0.503543 Eh
Thermal correction to Gibbs Free Energy 0.418254 Eh
Sum of electronic and zero-point Energies -1042.245969 Eh
Sum of electronic and thermal Energies -1042.219035 Eh
Sum of electronic and thermal Enthalpies -1042.218091 Eh
Sum of electronic and thermal Free Energies -1042.303380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2113 4.4868 -3.5507 5.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0721 -156.6275 -150.8063 4.4731 7.9053 8.8484

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