GENERAL INFO

Title: 000102342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 1
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: -894.614065828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3609 -1.1591 0.4788 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9703 -134.7497 -136.6958 -9.9669 2.2039 -1.1686

JOB |

Energies

Energy Value Units
SCF Done: -894.614066757 Eh
Zero-point correction 0.503840 Eh
Thermal correction to Energy 0.525757 Eh
Thermal correction to Enthalpy 0.526702 Eh
Thermal correction to Gibbs Free Energy 0.455428 Eh
Sum of electronic and zero-point Energies -894.110227 Eh
Sum of electronic and thermal Energies -894.088309 Eh
Sum of electronic and thermal Enthalpies -894.087365 Eh
Sum of electronic and thermal Free Energies -894.158639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3627 1.1561 -0.4808 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1060 -134.6524 -136.6862 9.9457 -2.2210 -1.1922

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