GENERAL INFO

Title: 000014419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9356
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: -1043.74120948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0872 -2.6208 -3.0460 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4343 -148.8581 -148.3055 -3.7983 -6.1243 -8.5574

JOB |

Energies

Energy Value Units
SCF Done: -1043.74123765 Eh
Zero-point correction 0.489545 Eh
Thermal correction to Energy 0.512249 Eh
Thermal correction to Enthalpy 0.513193 Eh
Thermal correction to Gibbs Free Energy 0.437758 Eh
Sum of electronic and zero-point Energies -1043.251692 Eh
Sum of electronic and thermal Energies -1043.228989 Eh
Sum of electronic and thermal Enthalpies -1043.228044 Eh
Sum of electronic and thermal Free Energies -1043.303480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0780 2.5107 3.1464 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6557 -147.9966 -149.3313 4.0932 6.0817 -8.6656

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