GENERAL INFO

Title: 000158153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 3
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: -1116.20145948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6003 -2.6454 -1.1878 2.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3424 -154.2726 -144.3729 -0.4805 1.7244 -0.9552

JOB |

Energies

Energy Value Units
SCF Done: -1116.20140148 Eh
Zero-point correction 0.426244 Eh
Thermal correction to Energy 0.452661 Eh
Thermal correction to Enthalpy 0.453605 Eh
Thermal correction to Gibbs Free Energy 0.366756 Eh
Sum of electronic and zero-point Energies -1115.775158 Eh
Sum of electronic and thermal Energies -1115.748741 Eh
Sum of electronic and thermal Enthalpies -1115.747796 Eh
Sum of electronic and thermal Free Energies -1115.834645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3405 2.8673 0.6563 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0993 -153.9525 -144.5824 2.4944 -2.1043 0.1914

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