GENERAL INFO

Title: 000191480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1232.05846468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0790 1.1705 4.6571 5.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2572 -164.1395 -166.4978 5.1199 -7.3623 -2.2829

JOB |

Energies

Energy Value Units
SCF Done: -1232.05848494 Eh
Zero-point correction 0.501363 Eh
Thermal correction to Energy 0.528766 Eh
Thermal correction to Enthalpy 0.529710 Eh
Thermal correction to Gibbs Free Energy 0.443600 Eh
Sum of electronic and zero-point Energies -1231.557122 Eh
Sum of electronic and thermal Energies -1231.529719 Eh
Sum of electronic and thermal Enthalpies -1231.528775 Eh
Sum of electronic and thermal Free Energies -1231.614885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1089 -0.9290 4.6916 5.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2188 -163.9310 -166.7288 5.2612 7.6558 2.3079

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