GENERAL INFO

Title: 000074734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 4
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: -1192.60123354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.7921 -0.0266 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3835 -174.3838 -145.4354 0.0199 0.4500 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -1192.60122634 Eh
Zero-point correction 0.455427 Eh
Thermal correction to Energy 0.482635 Eh
Thermal correction to Enthalpy 0.483580 Eh
Thermal correction to Gibbs Free Energy 0.387648 Eh
Sum of electronic and zero-point Energies -1192.145800 Eh
Sum of electronic and thermal Energies -1192.118591 Eh
Sum of electronic and thermal Enthalpies -1192.117647 Eh
Sum of electronic and thermal Free Energies -1192.213578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.7910 -0.0921 3.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3835 -174.0354 -145.4563 -0.0174 -0.4554 0.7833

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