GENERAL INFO

Title: 000193169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116172
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: -1118.77137534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4403 -0.6757 3.1296 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5554 -143.9489 -148.9474 12.4391 4.8290 1.6243

JOB |

Energies

Energy Value Units
SCF Done: -1118.77137513 Eh
Zero-point correction 0.490185 Eh
Thermal correction to Energy 0.515512 Eh
Thermal correction to Enthalpy 0.516456 Eh
Thermal correction to Gibbs Free Energy 0.437847 Eh
Sum of electronic and zero-point Energies -1118.281190 Eh
Sum of electronic and thermal Energies -1118.255863 Eh
Sum of electronic and thermal Enthalpies -1118.254919 Eh
Sum of electronic and thermal Free Energies -1118.333528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4915 -0.6893 3.1025 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2706 -143.5233 -148.6384 11.4870 4.0084 2.1734

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