GENERAL INFO

Title: 000183489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.26288415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1373 0.5712 -2.0923 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6881 -133.3244 -150.6930 -1.2267 -7.9168 -4.8890

JOB |

Energies

Energy Value Units
SCF Done: -1115.26287612 Eh
Zero-point correction 0.420342 Eh
Thermal correction to Energy 0.446377 Eh
Thermal correction to Enthalpy 0.447321 Eh
Thermal correction to Gibbs Free Energy 0.359355 Eh
Sum of electronic and zero-point Energies -1114.842534 Eh
Sum of electronic and thermal Energies -1114.816500 Eh
Sum of electronic and thermal Enthalpies -1114.815555 Eh
Sum of electronic and thermal Free Energies -1114.903521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.5549 2.1013 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8842 -133.2994 -151.3420 0.6442 7.4590 -4.9395

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