GENERAL INFO

Title: 000130191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -892.144638879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 -1.1527 -0.0306 1.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8520 -135.4563 -132.4079 -6.1141 -0.7363 -1.3912

JOB |

Energies

Energy Value Units
SCF Done: -892.144589292 Eh
Zero-point correction 0.457286 Eh
Thermal correction to Energy 0.478379 Eh
Thermal correction to Enthalpy 0.479323 Eh
Thermal correction to Gibbs Free Energy 0.409557 Eh
Sum of electronic and zero-point Energies -891.687303 Eh
Sum of electronic and thermal Energies -891.666211 Eh
Sum of electronic and thermal Enthalpies -891.665266 Eh
Sum of electronic and thermal Free Energies -891.735032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5904 1.1503 0.0632 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8263 -135.3301 -132.4525 6.1304 0.9492 -1.3666

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