GENERAL INFO

Title: 000222296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.902469803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4936 1.0607 2.5866 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4327 -126.5666 -124.7436 -4.2367 2.1448 11.5245

JOB |

Energies

Energy Value Units
SCF Done: -926.902501612 Eh
Zero-point correction 0.406895 Eh
Thermal correction to Energy 0.429766 Eh
Thermal correction to Enthalpy 0.430710 Eh
Thermal correction to Gibbs Free Energy 0.353479 Eh
Sum of electronic and zero-point Energies -926.495606 Eh
Sum of electronic and thermal Energies -926.472736 Eh
Sum of electronic and thermal Enthalpies -926.471792 Eh
Sum of electronic and thermal Free Energies -926.549023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8167 -1.3195 -2.3776 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8241 -122.4794 -128.8710 2.4589 -4.0038 11.1095

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