GENERAL INFO

Title: 000181691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106015
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: -926.938938274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 1.2934 -0.2500 1.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3609 -137.9881 -135.1194 -18.0964 4.7785 -5.4705

JOB |

Energies

Energy Value Units
SCF Done: -926.938972970 Eh
Zero-point correction 0.408226 Eh
Thermal correction to Energy 0.430430 Eh
Thermal correction to Enthalpy 0.431374 Eh
Thermal correction to Gibbs Free Energy 0.353745 Eh
Sum of electronic and zero-point Energies -926.530747 Eh
Sum of electronic and thermal Energies -926.508543 Eh
Sum of electronic and thermal Enthalpies -926.507599 Eh
Sum of electronic and thermal Free Energies -926.585228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1443 1.3148 -0.0508 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9231 -135.8152 -136.8125 -19.2912 1.9778 -5.7360

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