GENERAL INFO

Title: 000112075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1191.55336516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4337 -0.6931 -1.6019 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1646 -154.8648 -159.7074 0.5806 -15.8676 12.4907

JOB |

Energies

Energy Value Units
SCF Done: -1191.55335307 Eh
Zero-point correction 0.451026 Eh
Thermal correction to Energy 0.475431 Eh
Thermal correction to Enthalpy 0.476376 Eh
Thermal correction to Gibbs Free Energy 0.398858 Eh
Sum of electronic and zero-point Energies -1191.102327 Eh
Sum of electronic and thermal Energies -1191.077922 Eh
Sum of electronic and thermal Enthalpies -1191.076977 Eh
Sum of electronic and thermal Free Energies -1191.154495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 0.6059 1.6165 2.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7204 -155.9512 -158.4211 -1.9620 15.4411 12.8514

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