GENERAL INFO

Title: 000241765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O4
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: -1156.92700773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7238 0.7762 -0.8321 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8430 -148.9874 -158.6174 0.3735 17.2962 8.5023

JOB |

Energies

Energy Value Units
SCF Done: -1156.92714258 Eh
Zero-point correction 0.497270 Eh
Thermal correction to Energy 0.523380 Eh
Thermal correction to Enthalpy 0.524324 Eh
Thermal correction to Gibbs Free Energy 0.440829 Eh
Sum of electronic and zero-point Energies -1156.429872 Eh
Sum of electronic and thermal Energies -1156.403762 Eh
Sum of electronic and thermal Enthalpies -1156.402818 Eh
Sum of electronic and thermal Free Energies -1156.486313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7903 -0.2431 -0.8540 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6753 -149.1720 -159.1681 -6.4990 -15.9611 -10.3922

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