GENERAL INFO

Title: 000160570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1155.71675893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2831 1.5395 -2.7824 6.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4072 -160.7152 -155.9230 -0.3441 6.1476 7.9627

JOB |

Energies

Energy Value Units
SCF Done: -1155.71660162 Eh
Zero-point correction 0.469765 Eh
Thermal correction to Energy 0.497765 Eh
Thermal correction to Enthalpy 0.498709 Eh
Thermal correction to Gibbs Free Energy 0.410062 Eh
Sum of electronic and zero-point Energies -1155.246836 Eh
Sum of electronic and thermal Energies -1155.218837 Eh
Sum of electronic and thermal Enthalpies -1155.217893 Eh
Sum of electronic and thermal Free Energies -1155.306540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2014 0.3305 3.2951 6.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1881 -151.9226 -165.4176 -3.0798 -4.6742 5.0715

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