GENERAL INFO

Title: 000214260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31IO5
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: -1280.94434212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5675 3.0616 0.4909 3.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7424 -188.1291 -184.7259 15.7999 10.2229 -3.9940

JOB |

Energies

Energy Value Units
SCF Done: -1280.94434621 Eh
Zero-point correction 0.497640 Eh
Thermal correction to Energy 0.526327 Eh
Thermal correction to Enthalpy 0.527271 Eh
Thermal correction to Gibbs Free Energy 0.436498 Eh
Sum of electronic and zero-point Energies -1280.446706 Eh
Sum of electronic and thermal Energies -1280.418019 Eh
Sum of electronic and thermal Enthalpies -1280.417075 Eh
Sum of electronic and thermal Free Energies -1280.507849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9769 3.1935 0.9603 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8251 -192.0009 -186.2825 27.9762 13.2864 -6.5890

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