GENERAL INFO

Title: 000135249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -968.329735228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6195 0.0609 -0.9428 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7519 -146.0392 -137.8324 -3.0598 -1.7524 -3.2493

JOB |

Energies

Energy Value Units
SCF Done: -968.329660712 Eh
Zero-point correction 0.469419 Eh
Thermal correction to Energy 0.492231 Eh
Thermal correction to Enthalpy 0.493176 Eh
Thermal correction to Gibbs Free Energy 0.415950 Eh
Sum of electronic and zero-point Energies -967.860242 Eh
Sum of electronic and thermal Energies -967.837429 Eh
Sum of electronic and thermal Enthalpies -967.836485 Eh
Sum of electronic and thermal Free Energies -967.913711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5997 -0.1324 0.9692 1.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6238 -145.4477 -138.5779 2.7822 2.1387 -3.9906

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