GENERAL INFO

Title: 000224002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O5
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: -1232.04037561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 -2.8578 0.5979 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5698 -160.8250 -162.3036 -18.9561 -25.2948 2.7567

JOB |

Energies

Energy Value Units
SCF Done: -1232.04039341 Eh
Zero-point correction 0.500297 Eh
Thermal correction to Energy 0.527393 Eh
Thermal correction to Enthalpy 0.528337 Eh
Thermal correction to Gibbs Free Energy 0.445107 Eh
Sum of electronic and zero-point Energies -1231.540096 Eh
Sum of electronic and thermal Energies -1231.513001 Eh
Sum of electronic and thermal Enthalpies -1231.512057 Eh
Sum of electronic and thermal Free Energies -1231.595287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 2.8744 0.5152 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4595 -160.2602 -161.6283 -17.5232 25.1868 -3.3112

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