GENERAL INFO

Title: 000107424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.286649390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4679 -1.0217 -0.6995 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1784 -133.9596 -137.2988 -0.4767 16.4103 -0.6434

JOB |

Energies

Energy Value Units
SCF Done: -967.286625287 Eh
Zero-point correction 0.460102 Eh
Thermal correction to Energy 0.482705 Eh
Thermal correction to Enthalpy 0.483649 Eh
Thermal correction to Gibbs Free Energy 0.411102 Eh
Sum of electronic and zero-point Energies -966.826523 Eh
Sum of electronic and thermal Energies -966.803920 Eh
Sum of electronic and thermal Enthalpies -966.802976 Eh
Sum of electronic and thermal Free Energies -966.875524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4717 -1.0465 -0.6591 1.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6506 -134.0564 -136.7762 0.2203 15.8911 -0.9275

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