GENERAL INFO

Title: 000245259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O5
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: -1195.20104266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8430 -2.0166 -2.2532 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2401 -162.7388 -167.4036 8.9928 9.1713 10.6726

JOB |

Energies

Energy Value Units
SCF Done: -1195.20077688 Eh
Zero-point correction 0.520316 Eh
Thermal correction to Energy 0.546040 Eh
Thermal correction to Enthalpy 0.546985 Eh
Thermal correction to Gibbs Free Energy 0.467446 Eh
Sum of electronic and zero-point Energies -1194.680461 Eh
Sum of electronic and thermal Energies -1194.654736 Eh
Sum of electronic and thermal Enthalpies -1194.653792 Eh
Sum of electronic and thermal Free Energies -1194.733331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7997 2.3628 1.9505 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7553 -159.3998 -170.2093 -10.3633 -7.9881 9.7604

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