GENERAL INFO

Title: 000128743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1081.77151200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1722 -1.8521 -0.1500 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0654 -152.6096 -149.3777 14.2148 -15.4406 -1.1851

JOB |

Energies

Energy Value Units
SCF Done: -1081.77149411 Eh
Zero-point correction 0.493536 Eh
Thermal correction to Energy 0.518170 Eh
Thermal correction to Enthalpy 0.519114 Eh
Thermal correction to Gibbs Free Energy 0.440222 Eh
Sum of electronic and zero-point Energies -1081.277958 Eh
Sum of electronic and thermal Energies -1081.253324 Eh
Sum of electronic and thermal Enthalpies -1081.252380 Eh
Sum of electronic and thermal Free Energies -1081.331272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1767 1.8496 0.1458 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7277 -152.5346 -149.7380 -14.2517 16.4464 -0.9425

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