GENERAL INFO

Title: 000026765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 5
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: -1270.09095343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0293 4.0989 4.1388 6.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2155 -179.8198 -155.4120 -20.7759 14.6993 0.0971

JOB |

Energies

Energy Value Units
SCF Done: -1270.09098218 Eh
Zero-point correction 0.509532 Eh
Thermal correction to Energy 0.535890 Eh
Thermal correction to Enthalpy 0.536834 Eh
Thermal correction to Gibbs Free Energy 0.454787 Eh
Sum of electronic and zero-point Energies -1269.581450 Eh
Sum of electronic and thermal Energies -1269.555092 Eh
Sum of electronic and thermal Enthalpies -1269.554148 Eh
Sum of electronic and thermal Free Energies -1269.636195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9553 4.2521 4.0363 6.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5106 -180.2440 -155.5538 -21.1347 14.1090 0.5302

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