GENERAL INFO

Title: 000248068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150830
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: -1004.44173816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4395 -3.1754 -2.3401 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5481 -137.1010 -140.8186 5.0395 18.3068 -8.5918

JOB |

Energies

Energy Value Units
SCF Done: -1004.44168459 Eh
Zero-point correction 0.460529 Eh
Thermal correction to Energy 0.483032 Eh
Thermal correction to Enthalpy 0.483976 Eh
Thermal correction to Gibbs Free Energy 0.410480 Eh
Sum of electronic and zero-point Energies -1003.981156 Eh
Sum of electronic and thermal Energies -1003.958652 Eh
Sum of electronic and thermal Enthalpies -1003.957708 Eh
Sum of electronic and thermal Free Energies -1004.031205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4018 3.4306 2.0134 5.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9514 -139.3073 -139.2234 -7.6462 -18.1515 -8.9994

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