GENERAL INFO

Title: 000189322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 3
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: -1042.48657589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 -0.6649 1.0981 1.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6137 -142.2816 -139.9120 1.4211 -3.6304 -4.0084

JOB |

Energies

Energy Value Units
SCF Done: -1042.48657690 Eh
Zero-point correction 0.458523 Eh
Thermal correction to Energy 0.485133 Eh
Thermal correction to Enthalpy 0.486077 Eh
Thermal correction to Gibbs Free Energy 0.398068 Eh
Sum of electronic and zero-point Energies -1042.028054 Eh
Sum of electronic and thermal Energies -1042.001444 Eh
Sum of electronic and thermal Enthalpies -1042.000500 Eh
Sum of electronic and thermal Free Energies -1042.088509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 1.1518 0.0641 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9330 -134.2310 -144.8371 -2.3808 2.3462 -0.0621

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