GENERAL INFO

Title: 000179100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1151.15310296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8539 9.4276 3.3990 10.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7884 -172.9895 -139.9177 4.0325 -6.9366 0.6205

JOB |

Energies

Energy Value Units
SCF Done: -1151.15307401 Eh
Zero-point correction 0.402436 Eh
Thermal correction to Energy 0.424289 Eh
Thermal correction to Enthalpy 0.425233 Eh
Thermal correction to Gibbs Free Energy 0.352776 Eh
Sum of electronic and zero-point Energies -1150.750638 Eh
Sum of electronic and thermal Energies -1150.728785 Eh
Sum of electronic and thermal Enthalpies -1150.727841 Eh
Sum of electronic and thermal Free Energies -1150.800298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0963 -9.2714 -3.5424 10.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6150 -174.1726 -139.9006 -4.3890 6.6703 -0.0453

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