GENERAL INFO

Title: 000001831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.40249079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9297 -1.0879 3.9502 5.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6192 -134.7418 -142.8414 3.8178 19.4921 -0.2119

JOB |

Energies

Energy Value Units
SCF Done: -1004.40245222 Eh
Zero-point correction 0.450081 Eh
Thermal correction to Energy 0.478110 Eh
Thermal correction to Enthalpy 0.479054 Eh
Thermal correction to Gibbs Free Energy 0.381955 Eh
Sum of electronic and zero-point Energies -1003.952371 Eh
Sum of electronic and thermal Energies -1003.924342 Eh
Sum of electronic and thermal Enthalpies -1003.923398 Eh
Sum of electronic and thermal Free Energies -1004.020497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8929 -1.1842 -3.9496 5.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7170 -134.6281 -143.9570 -3.4154 19.6349 0.7087

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