GENERAL INFO

Title: 000164677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100489
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: -1192.78181560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5920 -3.3291 0.5118 4.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0485 -140.3433 -159.4250 5.9893 -8.0451 -1.2744

JOB |

Energies

Energy Value Units
SCF Done: -1192.78182722 Eh
Zero-point correction 0.474065 Eh
Thermal correction to Energy 0.499455 Eh
Thermal correction to Enthalpy 0.500399 Eh
Thermal correction to Gibbs Free Energy 0.420349 Eh
Sum of electronic and zero-point Energies -1192.307762 Eh
Sum of electronic and thermal Energies -1192.282372 Eh
Sum of electronic and thermal Enthalpies -1192.281428 Eh
Sum of electronic and thermal Free Energies -1192.361478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5917 3.3136 -0.6083 4.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5672 -140.3433 -159.3834 -5.3461 8.7776 -2.0464

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