GENERAL INFO

Title: 000200146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1154.72339953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3560 -1.4573 -0.7817 2.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7799 -144.0787 -151.8360 -2.1545 -2.5053 6.8294

JOB |

Energies

Energy Value Units
SCF Done: -1154.72331149 Eh
Zero-point correction 0.467720 Eh
Thermal correction to Energy 0.493256 Eh
Thermal correction to Enthalpy 0.494200 Eh
Thermal correction to Gibbs Free Energy 0.412862 Eh
Sum of electronic and zero-point Energies -1154.255592 Eh
Sum of electronic and thermal Energies -1154.230056 Eh
Sum of electronic and thermal Enthalpies -1154.229112 Eh
Sum of electronic and thermal Free Energies -1154.310450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3774 1.4159 0.8186 2.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5541 -144.3095 -151.6216 2.8913 2.3327 6.8905

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