GENERAL INFO

Title: 000173233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.890391449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 -0.2240 -1.4605 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7296 -129.4598 -134.3821 -12.3329 2.5114 4.9380

JOB |

Energies

Energy Value Units
SCF Done: -926.890374455 Eh
Zero-point correction 0.412621 Eh
Thermal correction to Energy 0.432418 Eh
Thermal correction to Enthalpy 0.433362 Eh
Thermal correction to Gibbs Free Energy 0.366285 Eh
Sum of electronic and zero-point Energies -926.477754 Eh
Sum of electronic and thermal Energies -926.457957 Eh
Sum of electronic and thermal Enthalpies -926.457012 Eh
Sum of electronic and thermal Free Energies -926.524090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5555 -0.2648 -1.4564 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7543 -129.2772 -134.5834 -12.2760 2.8524 4.7040

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