GENERAL INFO

Title: 000280552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4
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: -1079.61521961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4904 0.9070 -0.0670 1.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0619 -149.7062 -147.1649 -1.3061 11.4225 -5.1843

JOB |

Energies

Energy Value Units
SCF Done: -1079.61509614 Eh
Zero-point correction 0.458838 Eh
Thermal correction to Energy 0.485842 Eh
Thermal correction to Enthalpy 0.486786 Eh
Thermal correction to Gibbs Free Energy 0.394292 Eh
Sum of electronic and zero-point Energies -1079.156258 Eh
Sum of electronic and thermal Energies -1079.129255 Eh
Sum of electronic and thermal Enthalpies -1079.128310 Eh
Sum of electronic and thermal Free Energies -1079.220804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 -0.8956 -0.2042 1.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3800 -151.2830 -145.5806 0.1163 -11.4736 4.7402

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