GENERAL INFO

Title: 000157867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94915
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: -1232.01522257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7157 -1.7646 2.0621 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4400 -161.7723 -164.6019 3.7727 -4.6347 -6.6257

JOB |

Energies

Energy Value Units
SCF Done: -1232.01511971 Eh
Zero-point correction 0.499324 Eh
Thermal correction to Energy 0.526397 Eh
Thermal correction to Enthalpy 0.527342 Eh
Thermal correction to Gibbs Free Energy 0.441544 Eh
Sum of electronic and zero-point Energies -1231.515796 Eh
Sum of electronic and thermal Energies -1231.488722 Eh
Sum of electronic and thermal Enthalpies -1231.487778 Eh
Sum of electronic and thermal Free Energies -1231.573576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6903 -1.8620 2.0346 5.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8449 -160.9569 -165.9428 3.8965 -6.1039 -6.1544

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