GENERAL INFO

Title: 000127844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66413
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: -1042.51903508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9470 1.9169 0.7321 2.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7978 -136.9196 -145.5600 14.4308 -0.4119 0.5840

JOB |

Energies

Energy Value Units
SCF Done: -1042.51902760 Eh
Zero-point correction 0.461999 Eh
Thermal correction to Energy 0.487294 Eh
Thermal correction to Enthalpy 0.488238 Eh
Thermal correction to Gibbs Free Energy 0.406964 Eh
Sum of electronic and zero-point Energies -1042.057028 Eh
Sum of electronic and thermal Energies -1042.031734 Eh
Sum of electronic and thermal Enthalpies -1042.030789 Eh
Sum of electronic and thermal Free Energies -1042.112063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 -1.9194 0.7132 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6525 -136.7714 -145.6172 14.2432 0.6538 -0.2599

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