GENERAL INFO

Title: 000186077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110717
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: -967.377469115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8971 0.1782 -0.8687 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6610 -139.4261 -141.8788 0.1622 -0.4707 0.5963

JOB |

Energies

Energy Value Units
SCF Done: -967.377499862 Eh
Zero-point correction 0.458533 Eh
Thermal correction to Energy 0.482751 Eh
Thermal correction to Enthalpy 0.483695 Eh
Thermal correction to Gibbs Free Energy 0.404292 Eh
Sum of electronic and zero-point Energies -966.918966 Eh
Sum of electronic and thermal Energies -966.894749 Eh
Sum of electronic and thermal Enthalpies -966.893805 Eh
Sum of electronic and thermal Free Energies -966.973208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 0.2449 0.8128 3.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2421 -139.4504 -141.9146 0.1165 -0.8453 -0.6646

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