GENERAL INFO

Title: 000100576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1044.65560525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 -0.1695 0.3831 0.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8407 -153.9077 -139.7227 -0.6120 10.7055 -6.1593

JOB |

Energies

Energy Value Units
SCF Done: -1044.65553806 Eh
Zero-point correction 0.489055 Eh
Thermal correction to Energy 0.516503 Eh
Thermal correction to Enthalpy 0.517447 Eh
Thermal correction to Gibbs Free Energy 0.431043 Eh
Sum of electronic and zero-point Energies -1044.166483 Eh
Sum of electronic and thermal Energies -1044.139035 Eh
Sum of electronic and thermal Enthalpies -1044.138091 Eh
Sum of electronic and thermal Free Energies -1044.224495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0728 0.3547 0.2572 0.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4847 -149.6511 -143.3272 -3.3221 -11.9995 6.2519

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