GENERAL INFO

Title: 000134206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 6
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: -1382.10855860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0983 5.7134 0.4891 6.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7767 -178.0919 -178.8739 -3.9080 7.2953 -7.6215

JOB |

Energies

Energy Value Units
SCF Done: -1382.10853591 Eh
Zero-point correction 0.490706 Eh
Thermal correction to Energy 0.520183 Eh
Thermal correction to Enthalpy 0.521127 Eh
Thermal correction to Gibbs Free Energy 0.430141 Eh
Sum of electronic and zero-point Energies -1381.617830 Eh
Sum of electronic and thermal Energies -1381.588353 Eh
Sum of electronic and thermal Enthalpies -1381.587409 Eh
Sum of electronic and thermal Free Energies -1381.678395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 -4.6484 -3.3043 6.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1227 -170.2609 -185.4907 7.6227 -4.3979 -4.0177

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