GENERAL INFO

Title: 000018712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.559103343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 0.3005 1.5989 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9660 -135.6626 -140.9508 1.7496 11.6238 -4.5701

JOB |

Energies

Energy Value Units
SCF Done: -968.559145152 Eh
Zero-point correction 0.482694 Eh
Thermal correction to Energy 0.506809 Eh
Thermal correction to Enthalpy 0.507753 Eh
Thermal correction to Gibbs Free Energy 0.430671 Eh
Sum of electronic and zero-point Energies -968.076451 Eh
Sum of electronic and thermal Energies -968.052336 Eh
Sum of electronic and thermal Enthalpies -968.051392 Eh
Sum of electronic and thermal Free Energies -968.128474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 0.0226 -1.6317 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6018 -134.2907 -142.6086 0.3391 11.6551 3.3179

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