GENERAL INFO

Title: 000188429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117826
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: -1189.16006284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3394 1.5923 0.7762 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8922 -141.1119 -153.0903 2.1558 2.9800 -0.4647

JOB |

Energies

Energy Value Units
SCF Done: -1189.16001341 Eh
Zero-point correction 0.403721 Eh
Thermal correction to Energy 0.429045 Eh
Thermal correction to Enthalpy 0.429989 Eh
Thermal correction to Gibbs Free Energy 0.345757 Eh
Sum of electronic and zero-point Energies -1188.756292 Eh
Sum of electronic and thermal Energies -1188.730969 Eh
Sum of electronic and thermal Enthalpies -1188.730025 Eh
Sum of electronic and thermal Free Energies -1188.814256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3271 1.4979 -0.9499 1.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9986 -141.2643 -153.0717 -1.6979 3.2083 -0.7999

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