GENERAL INFO

Title: 000169710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1195.17229761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 -0.8383 0.0971 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8439 -163.0145 -143.3550 -0.7394 2.8682 1.3668

JOB |

Energies

Energy Value Units
SCF Done: -1195.17230463 Eh
Zero-point correction 0.510356 Eh
Thermal correction to Energy 0.541152 Eh
Thermal correction to Enthalpy 0.542096 Eh
Thermal correction to Gibbs Free Energy 0.444313 Eh
Sum of electronic and zero-point Energies -1194.661948 Eh
Sum of electronic and thermal Energies -1194.631153 Eh
Sum of electronic and thermal Enthalpies -1194.630209 Eh
Sum of electronic and thermal Free Energies -1194.727991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8916 -0.5555 -0.9011 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0357 -146.0331 -160.4280 1.1731 1.8235 -7.1304

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