GENERAL INFO

Title: 000221373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132914
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: -1042.75595943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 -4.4151 2.1610 4.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8857 -152.3307 -140.9725 -22.8891 9.9478 -4.8524

JOB |

Energies

Energy Value Units
SCF Done: -1042.75597114 Eh
Zero-point correction 0.475367 Eh
Thermal correction to Energy 0.501922 Eh
Thermal correction to Enthalpy 0.502866 Eh
Thermal correction to Gibbs Free Energy 0.413677 Eh
Sum of electronic and zero-point Energies -1042.280605 Eh
Sum of electronic and thermal Energies -1042.254050 Eh
Sum of electronic and thermal Enthalpies -1042.253105 Eh
Sum of electronic and thermal Free Energies -1042.342294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1851 -4.8237 -0.9309 4.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5963 -150.7677 -144.5755 26.0261 3.8418 5.7860

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