GENERAL INFO

Title: 000017578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 1
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: -851.786386701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4437 -2.1579 0.0507 2.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4629 -123.2772 -125.3602 6.9684 0.0109 0.2771

JOB |

Energies

Energy Value Units
SCF Done: -851.786359949 Eh
Zero-point correction 0.401903 Eh
Thermal correction to Energy 0.423032 Eh
Thermal correction to Enthalpy 0.423976 Eh
Thermal correction to Gibbs Free Energy 0.353831 Eh
Sum of electronic and zero-point Energies -851.384457 Eh
Sum of electronic and thermal Energies -851.363328 Eh
Sum of electronic and thermal Enthalpies -851.362384 Eh
Sum of electronic and thermal Free Energies -851.432529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4249 -2.1620 0.0246 2.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7216 -123.1561 -125.3513 6.6302 -0.0635 -0.0026

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