GENERAL INFO

Title: 000184338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112752
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: -926.946279416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 -0.0003 0.0004 0.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4677 -140.7810 -137.8636 0.0018 -0.0057 -5.1527

JOB |

Energies

Energy Value Units
SCF Done: -926.946276309 Eh
Zero-point correction 0.408447 Eh
Thermal correction to Energy 0.431604 Eh
Thermal correction to Enthalpy 0.432548 Eh
Thermal correction to Gibbs Free Energy 0.353200 Eh
Sum of electronic and zero-point Energies -926.537830 Eh
Sum of electronic and thermal Energies -926.514672 Eh
Sum of electronic and thermal Enthalpies -926.513728 Eh
Sum of electronic and thermal Free Energies -926.593077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 -0.0003 0.0004 0.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3921 -140.6646 -137.9798 -0.0083 -0.0063 -5.1847

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