GENERAL INFO

Title: 000101789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82480
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: -1043.72442146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1319 -0.7596 -4.1605 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9335 -148.5896 -143.4064 -4.7338 -6.7453 -5.1873

JOB |

Energies

Energy Value Units
SCF Done: -1043.72442933 Eh
Zero-point correction 0.488966 Eh
Thermal correction to Energy 0.512540 Eh
Thermal correction to Enthalpy 0.513484 Eh
Thermal correction to Gibbs Free Energy 0.438322 Eh
Sum of electronic and zero-point Energies -1043.235463 Eh
Sum of electronic and thermal Energies -1043.211889 Eh
Sum of electronic and thermal Enthalpies -1043.210945 Eh
Sum of electronic and thermal Free Energies -1043.286107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1369 0.7218 -4.1671 4.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9128 -148.4810 -143.4216 -4.6700 7.0048 5.2129

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