GENERAL INFO

Title: 000250792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.79979969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 -2.1756 0.8880 2.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1388 -149.5210 -149.9551 8.4064 -28.6396 0.9875

JOB |

Energies

Energy Value Units
SCF Done: -1081.79979967 Eh
Zero-point correction 0.497606 Eh
Thermal correction to Energy 0.520420 Eh
Thermal correction to Enthalpy 0.521364 Eh
Thermal correction to Gibbs Free Energy 0.447467 Eh
Sum of electronic and zero-point Energies -1081.302193 Eh
Sum of electronic and thermal Energies -1081.279379 Eh
Sum of electronic and thermal Enthalpies -1081.278435 Eh
Sum of electronic and thermal Free Energies -1081.352333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9118 2.1443 -0.9583 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2047 -149.4526 -149.9608 -7.4183 28.8457 0.9263

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