GENERAL INFO

Title: 000255259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156670
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: -1004.43596871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7601 -2.1893 2.3610 3.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3111 -140.3629 -136.3217 2.4527 -1.1426 -2.0544

JOB |

Energies

Energy Value Units
SCF Done: -1004.43599113 Eh
Zero-point correction 0.459871 Eh
Thermal correction to Energy 0.482481 Eh
Thermal correction to Enthalpy 0.483425 Eh
Thermal correction to Gibbs Free Energy 0.410225 Eh
Sum of electronic and zero-point Energies -1003.976120 Eh
Sum of electronic and thermal Energies -1003.953510 Eh
Sum of electronic and thermal Enthalpies -1003.952566 Eh
Sum of electronic and thermal Free Energies -1004.025767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6481 -2.2212 -2.4114 3.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6588 -140.8331 -136.1125 -0.9725 -1.0233 1.7607

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