GENERAL INFO

Title: 000107483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85010
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: -1118.85135755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 3.2708 1.3858 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4832 -152.0211 -148.6231 -13.6807 18.0485 -1.4690

JOB |

Energies

Energy Value Units
SCF Done: -1118.85136809 Eh
Zero-point correction 0.493921 Eh
Thermal correction to Energy 0.518225 Eh
Thermal correction to Enthalpy 0.519169 Eh
Thermal correction to Gibbs Free Energy 0.442544 Eh
Sum of electronic and zero-point Energies -1118.357447 Eh
Sum of electronic and thermal Energies -1118.333143 Eh
Sum of electronic and thermal Enthalpies -1118.332199 Eh
Sum of electronic and thermal Free Energies -1118.408824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6654 3.3018 1.3551 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9564 -151.1533 -148.8682 -11.3955 18.9066 -1.7019

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