GENERAL INFO

Title: 000111256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.34961116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 3.5689 3.0277 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2519 -145.6804 -164.8021 -2.5912 18.8195 3.2463

JOB |

Energies

Energy Value Units
SCF Done: -1190.34961259 Eh
Zero-point correction 0.427972 Eh
Thermal correction to Energy 0.451827 Eh
Thermal correction to Enthalpy 0.452772 Eh
Thermal correction to Gibbs Free Energy 0.376459 Eh
Sum of electronic and zero-point Energies -1189.921640 Eh
Sum of electronic and thermal Energies -1189.897785 Eh
Sum of electronic and thermal Enthalpies -1189.896841 Eh
Sum of electronic and thermal Free Energies -1189.973153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5461 3.9324 2.5620 5.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5919 -145.1857 -165.6999 0.4284 19.7181 0.6634

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