GENERAL INFO

Title: 000175614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -965.009716512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2923 1.2749 -1.8320 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4087 -138.1835 -141.1847 0.7857 2.2648 -4.5124

JOB |

Energies

Energy Value Units
SCF Done: -965.009680055 Eh
Zero-point correction 0.413073 Eh
Thermal correction to Energy 0.436049 Eh
Thermal correction to Enthalpy 0.436993 Eh
Thermal correction to Gibbs Free Energy 0.357476 Eh
Sum of electronic and zero-point Energies -964.596607 Eh
Sum of electronic and thermal Energies -964.573631 Eh
Sum of electronic and thermal Enthalpies -964.572687 Eh
Sum of electronic and thermal Free Energies -964.652204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2776 1.9742 -1.0590 2.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3729 -139.2127 -139.1578 2.9897 1.3024 -4.9485

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