GENERAL INFO

Title: 000248931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.43557918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3080 -0.6503 1.2515 1.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9310 -141.3835 -139.7713 18.2592 -2.5977 -1.9786

JOB |

Energies

Energy Value Units
SCF Done: -1004.43555238 Eh
Zero-point correction 0.459841 Eh
Thermal correction to Energy 0.482526 Eh
Thermal correction to Enthalpy 0.483471 Eh
Thermal correction to Gibbs Free Energy 0.409917 Eh
Sum of electronic and zero-point Energies -1003.975711 Eh
Sum of electronic and thermal Energies -1003.953026 Eh
Sum of electronic and thermal Enthalpies -1003.952082 Eh
Sum of electronic and thermal Free Energies -1004.025635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 0.7154 -1.2239 1.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5981 -141.4472 -139.8023 -18.2918 1.2483 -1.6053

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