GENERAL INFO

Title: 000126781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.79156548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 0.5418 0.2215 0.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3470 -146.7944 -152.3214 0.0603 7.1980 5.0803

JOB |

Energies

Energy Value Units
SCF Done: -1118.79156513 Eh
Zero-point correction 0.485579 Eh
Thermal correction to Energy 0.512988 Eh
Thermal correction to Enthalpy 0.513933 Eh
Thermal correction to Gibbs Free Energy 0.424781 Eh
Sum of electronic and zero-point Energies -1118.305986 Eh
Sum of electronic and thermal Energies -1118.278577 Eh
Sum of electronic and thermal Enthalpies -1118.277632 Eh
Sum of electronic and thermal Free Energies -1118.366784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 0.5391 -0.1927 0.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9533 -147.2801 -150.4013 0.7261 7.8056 -5.2200

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