GENERAL INFO

Title: 000219996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O3
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: -1117.45307463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9831 -5.7974 -1.9765 6.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1234 -170.4575 -154.2504 -24.5319 -1.0815 -3.2418

JOB |

Energies

Energy Value Units
SCF Done: -1117.45305774 Eh
Zero-point correction 0.456832 Eh
Thermal correction to Energy 0.480467 Eh
Thermal correction to Enthalpy 0.481411 Eh
Thermal correction to Gibbs Free Energy 0.401660 Eh
Sum of electronic and zero-point Energies -1116.996226 Eh
Sum of electronic and thermal Energies -1116.972591 Eh
Sum of electronic and thermal Enthalpies -1116.971647 Eh
Sum of electronic and thermal Free Energies -1117.051398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0629 -5.7330 2.1181 6.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3189 -169.3905 -154.4920 26.1967 -2.2395 3.6857

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