GENERAL INFO

Title: 000287471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O
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: -970.740074464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7329 1.1891 -0.5037 2.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1587 -143.7045 -150.8855 -4.3826 1.5963 -3.5207

JOB |

Energies

Energy Value Units
SCF Done: -970.740064736 Eh
Zero-point correction 0.511394 Eh
Thermal correction to Energy 0.537784 Eh
Thermal correction to Enthalpy 0.538728 Eh
Thermal correction to Gibbs Free Energy 0.450659 Eh
Sum of electronic and zero-point Energies -970.228671 Eh
Sum of electronic and thermal Energies -970.202281 Eh
Sum of electronic and thermal Enthalpies -970.201337 Eh
Sum of electronic and thermal Free Energies -970.289406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7339 1.2897 0.0054 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8947 -142.2556 -152.3276 5.2960 -0.1533 0.0934

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