GENERAL INFO

Title: 000156516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95530
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: -1190.36086079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 2.4594 1.2439 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3939 -147.1196 -152.9549 -15.9605 -3.7987 -0.5611

JOB |

Energies

Energy Value Units
SCF Done: -1190.36082181 Eh
Zero-point correction 0.424711 Eh
Thermal correction to Energy 0.451421 Eh
Thermal correction to Enthalpy 0.452365 Eh
Thermal correction to Gibbs Free Energy 0.366391 Eh
Sum of electronic and zero-point Energies -1189.936111 Eh
Sum of electronic and thermal Energies -1189.909401 Eh
Sum of electronic and thermal Enthalpies -1189.908456 Eh
Sum of electronic and thermal Free Energies -1189.994431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8768 2.1648 1.7562 2.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0008 -146.6156 -154.1660 -15.1682 -5.6270 -0.6439

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