GENERAL INFO

Title: 000020103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1077.21006848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6567 2.7426 0.5358 5.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7710 -141.3065 -131.5710 -17.1014 -8.7152 -5.7967

JOB |

Energies

Energy Value Units
SCF Done: -1077.20986111 Eh
Zero-point correction 0.418669 Eh
Thermal correction to Energy 0.440660 Eh
Thermal correction to Enthalpy 0.441604 Eh
Thermal correction to Gibbs Free Energy 0.368634 Eh
Sum of electronic and zero-point Energies -1076.791192 Eh
Sum of electronic and thermal Energies -1076.769201 Eh
Sum of electronic and thermal Enthalpies -1076.768257 Eh
Sum of electronic and thermal Free Energies -1076.841227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7143 2.6891 -0.1770 5.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5868 -142.9945 -129.3511 -18.2513 -4.3470 -2.5485

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