GENERAL INFO

Title: 000094333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1230.90500822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4286 -0.0104 2.0080 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3123 -153.6685 -168.6432 17.5511 -17.1806 -1.0239

JOB |

Energies

Energy Value Units
SCF Done: -1230.90486122 Eh
Zero-point correction 0.480981 Eh
Thermal correction to Energy 0.506055 Eh
Thermal correction to Enthalpy 0.506999 Eh
Thermal correction to Gibbs Free Energy 0.424693 Eh
Sum of electronic and zero-point Energies -1230.423881 Eh
Sum of electronic and thermal Energies -1230.398806 Eh
Sum of electronic and thermal Enthalpies -1230.397862 Eh
Sum of electronic and thermal Free Energies -1230.480168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4284 0.4083 1.9639 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0020 -153.9765 -168.4328 20.7769 13.6338 -1.8855

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