GENERAL INFO

Title: 000227111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O5
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: -1268.88910640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3377 -4.7380 2.5257 6.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4759 -161.9721 -171.1424 1.4350 -10.8518 6.6076

JOB |

Energies

Energy Value Units
SCF Done: -1268.88902972 Eh
Zero-point correction 0.484482 Eh
Thermal correction to Energy 0.511249 Eh
Thermal correction to Enthalpy 0.512194 Eh
Thermal correction to Gibbs Free Energy 0.427353 Eh
Sum of electronic and zero-point Energies -1268.404548 Eh
Sum of electronic and thermal Energies -1268.377780 Eh
Sum of electronic and thermal Enthalpies -1268.376836 Eh
Sum of electronic and thermal Free Energies -1268.461677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2569 4.0305 3.6179 6.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3820 -158.7814 -174.0753 -1.0865 11.6808 -3.5597

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