GENERAL INFO

Title: 000225749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27IO4
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: -1127.29274478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5578 3.0397 0.0393 5.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6103 -165.2967 -173.0588 3.7314 22.1128 1.1367

JOB |

Energies

Energy Value Units
SCF Done: -1127.29261122 Eh
Zero-point correction 0.436711 Eh
Thermal correction to Energy 0.461904 Eh
Thermal correction to Enthalpy 0.462848 Eh
Thermal correction to Gibbs Free Energy 0.381075 Eh
Sum of electronic and zero-point Energies -1126.855900 Eh
Sum of electronic and thermal Energies -1126.830707 Eh
Sum of electronic and thermal Enthalpies -1126.829763 Eh
Sum of electronic and thermal Free Energies -1126.911536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3618 3.2825 -0.4713 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0205 -167.0891 -178.3976 19.1714 22.9230 -4.8570

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