GENERAL INFO

Title: 000068930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42979
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: -1043.72086634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6212 6.6306 0.6380 6.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4319 -157.5057 -149.7501 5.3215 10.4122 0.1843

JOB |

Energies

Energy Value Units
SCF Done: -1043.72075705 Eh
Zero-point correction 0.489050 Eh
Thermal correction to Energy 0.512493 Eh
Thermal correction to Enthalpy 0.513437 Eh
Thermal correction to Gibbs Free Energy 0.438616 Eh
Sum of electronic and zero-point Energies -1043.231707 Eh
Sum of electronic and thermal Energies -1043.208264 Eh
Sum of electronic and thermal Enthalpies -1043.207320 Eh
Sum of electronic and thermal Free Energies -1043.282142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 6.5977 0.9006 6.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4424 -157.8981 -149.6549 4.9118 10.6749 -0.0758

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