GENERAL INFO

Title: 000165309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.69038033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 5.9398 1.0592 6.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3909 -161.7252 -142.2656 0.3875 1.9321 -6.6522

JOB |

Energies

Energy Value Units
SCF Done: -1043.69041041 Eh
Zero-point correction 0.494119 Eh
Thermal correction to Energy 0.515200 Eh
Thermal correction to Enthalpy 0.516144 Eh
Thermal correction to Gibbs Free Energy 0.447096 Eh
Sum of electronic and zero-point Energies -1043.196292 Eh
Sum of electronic and thermal Energies -1043.175211 Eh
Sum of electronic and thermal Enthalpies -1043.174267 Eh
Sum of electronic and thermal Free Energies -1043.243315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1441 5.9443 1.0362 6.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4433 -161.8347 -142.1711 0.3732 1.9935 -6.5800

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