GENERAL INFO

Title: 000242468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O
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: -894.602453148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2377 -1.4245 -0.8095 2.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1025 -135.7082 -134.2457 -7.6196 3.2520 -1.5603

JOB |

Energies

Energy Value Units
SCF Done: -894.602395081 Eh
Zero-point correction 0.497251 Eh
Thermal correction to Energy 0.523014 Eh
Thermal correction to Enthalpy 0.523958 Eh
Thermal correction to Gibbs Free Energy 0.437074 Eh
Sum of electronic and zero-point Energies -894.105144 Eh
Sum of electronic and thermal Energies -894.079381 Eh
Sum of electronic and thermal Enthalpies -894.078437 Eh
Sum of electronic and thermal Free Energies -894.165321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2332 1.4594 -0.7517 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8368 -136.4794 -134.7233 -8.3877 -4.1017 0.5769

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