GENERAL INFO

Title: 000168041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1044.90666496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7053 1.1592 1.9806 2.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5855 -147.0017 -145.3204 -5.2570 8.1138 -7.6396

JOB |

Energies

Energy Value Units
SCF Done: -1044.90668461 Eh
Zero-point correction 0.512651 Eh
Thermal correction to Energy 0.536405 Eh
Thermal correction to Enthalpy 0.537350 Eh
Thermal correction to Gibbs Free Energy 0.462241 Eh
Sum of electronic and zero-point Energies -1044.394033 Eh
Sum of electronic and thermal Energies -1044.370279 Eh
Sum of electronic and thermal Enthalpies -1044.369335 Eh
Sum of electronic and thermal Free Energies -1044.444443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7061 1.3121 1.8833 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4950 -148.2671 -144.1348 -4.6199 8.6496 -7.2347

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