GENERAL INFO

Title: 000105550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94341
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: -1043.72754602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5404 -0.1152 0.3845 0.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5291 -147.3584 -148.2697 -8.1695 -0.2940 0.8338

JOB |

Energies

Energy Value Units
SCF Done: -1043.72753827 Eh
Zero-point correction 0.485936 Eh
Thermal correction to Energy 0.512233 Eh
Thermal correction to Enthalpy 0.513177 Eh
Thermal correction to Gibbs Free Energy 0.424735 Eh
Sum of electronic and zero-point Energies -1043.241603 Eh
Sum of electronic and thermal Energies -1043.215306 Eh
Sum of electronic and thermal Enthalpies -1043.214362 Eh
Sum of electronic and thermal Free Energies -1043.302804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 0.1731 -0.3601 0.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2777 -147.7230 -148.0627 7.6227 1.1824 0.7809

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