GENERAL INFO

Title: 000011222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.78690840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9426 -3.4327 -0.3126 4.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2306 -156.1901 -154.6473 12.1982 -19.9037 0.9748

JOB |

Energies

Energy Value Units
SCF Done: -1192.78689579 Eh
Zero-point correction 0.475520 Eh
Thermal correction to Energy 0.500440 Eh
Thermal correction to Enthalpy 0.501384 Eh
Thermal correction to Gibbs Free Energy 0.422325 Eh
Sum of electronic and zero-point Energies -1192.311376 Eh
Sum of electronic and thermal Energies -1192.286456 Eh
Sum of electronic and thermal Enthalpies -1192.285512 Eh
Sum of electronic and thermal Free Energies -1192.364571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9330 3.4422 0.2945 4.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7986 -156.0614 -155.3731 -12.2880 21.2676 1.2704

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