GENERAL INFO

Title: 000122159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1189.11197496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2888 -2.4666 5.0442 6.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7848 -139.4322 -156.6872 -8.9076 14.8287 3.2792

JOB |

Energies

Energy Value Units
SCF Done: -1189.11194160 Eh
Zero-point correction 0.399629 Eh
Thermal correction to Energy 0.425597 Eh
Thermal correction to Enthalpy 0.426542 Eh
Thermal correction to Gibbs Free Energy 0.342670 Eh
Sum of electronic and zero-point Energies -1188.712312 Eh
Sum of electronic and thermal Energies -1188.686344 Eh
Sum of electronic and thermal Enthalpies -1188.685400 Eh
Sum of electronic and thermal Free Energies -1188.769272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2948 -1.8948 -5.2813 6.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9729 -139.2774 -157.4034 7.6026 16.0500 -1.5797

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