GENERAL INFO

Title: 000093315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1233.04615485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 -0.6107 1.4990 1.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3537 -158.7262 -174.6204 20.6918 -9.4681 0.5426

JOB |

Energies

Energy Value Units
SCF Done: -1233.04614886 Eh
Zero-point correction 0.503808 Eh
Thermal correction to Energy 0.534647 Eh
Thermal correction to Enthalpy 0.535591 Eh
Thermal correction to Gibbs Free Energy 0.435401 Eh
Sum of electronic and zero-point Energies -1232.542340 Eh
Sum of electronic and thermal Energies -1232.511502 Eh
Sum of electronic and thermal Enthalpies -1232.510557 Eh
Sum of electronic and thermal Free Energies -1232.610748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 -0.5505 -1.5152 1.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7054 -157.8459 -174.4308 -20.4426 -10.7906 0.4183

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