GENERAL INFO

Title: 000165534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103821
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: -1118.88740017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2280 0.4436 1.4977 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9093 -153.3493 -154.4185 -16.3037 4.1996 -1.1563

JOB |

Energies

Energy Value Units
SCF Done: -1118.88740993 Eh
Zero-point correction 0.493120 Eh
Thermal correction to Energy 0.517981 Eh
Thermal correction to Enthalpy 0.518925 Eh
Thermal correction to Gibbs Free Energy 0.439325 Eh
Sum of electronic and zero-point Energies -1118.394290 Eh
Sum of electronic and thermal Energies -1118.369429 Eh
Sum of electronic and thermal Enthalpies -1118.368485 Eh
Sum of electronic and thermal Free Energies -1118.448085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2442 0.4535 1.4592 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1856 -153.3175 -154.6157 -16.3019 4.3416 -1.0575

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