GENERAL INFO

Title: 000181794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105964
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: -1189.26793023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2740 -0.9245 -0.7866 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2615 -145.0341 -153.2340 11.8822 -1.4812 -0.0716

JOB |

Energies

Energy Value Units
SCF Done: -1189.26794613 Eh
Zero-point correction 0.403645 Eh
Thermal correction to Energy 0.429282 Eh
Thermal correction to Enthalpy 0.430226 Eh
Thermal correction to Gibbs Free Energy 0.347070 Eh
Sum of electronic and zero-point Energies -1188.864301 Eh
Sum of electronic and thermal Energies -1188.838664 Eh
Sum of electronic and thermal Enthalpies -1188.837720 Eh
Sum of electronic and thermal Free Energies -1188.920876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2523 0.9387 0.8046 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1261 -145.4394 -153.2609 -11.7896 1.2974 -0.0081

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