GENERAL INFO

Title: 000182884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.45518553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3557 4.4078 4.9034 7.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7843 -160.7865 -160.0760 22.2568 6.5118 4.4404

JOB |

Energies

Energy Value Units
SCF Done: -1190.45501478 Eh
Zero-point correction 0.424178 Eh
Thermal correction to Energy 0.450067 Eh
Thermal correction to Enthalpy 0.451011 Eh
Thermal correction to Gibbs Free Energy 0.364377 Eh
Sum of electronic and zero-point Energies -1190.030836 Eh
Sum of electronic and thermal Energies -1190.004948 Eh
Sum of electronic and thermal Enthalpies -1190.004003 Eh
Sum of electronic and thermal Free Energies -1190.090638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5573 -3.2316 -5.5880 7.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8268 -160.6580 -158.4708 -21.1313 -11.2020 4.6560

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