GENERAL INFO

Title: 000086401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: -1008.78416778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4046 -0.5760 0.7948 1.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6834 -151.2330 -152.2918 8.7061 -4.7247 -4.8055

JOB |

Energies

Energy Value Units
SCF Done: -1008.78416961 Eh
Zero-point correction 0.515375 Eh
Thermal correction to Energy 0.542795 Eh
Thermal correction to Enthalpy 0.543739 Eh
Thermal correction to Gibbs Free Energy 0.450571 Eh
Sum of electronic and zero-point Energies -1008.268794 Eh
Sum of electronic and thermal Energies -1008.241375 Eh
Sum of electronic and thermal Enthalpies -1008.240431 Eh
Sum of electronic and thermal Free Energies -1008.333598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3964 0.5951 -0.7951 1.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8150 -151.2479 -152.5124 -9.1525 5.0576 -4.6698

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