GENERAL INFO

Title: 000222811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.61276432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7861 1.3123 1.5871 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7009 -139.6322 -145.0649 9.1622 -15.8076 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -1006.61276728 Eh
Zero-point correction 0.489909 Eh
Thermal correction to Energy 0.513427 Eh
Thermal correction to Enthalpy 0.514371 Eh
Thermal correction to Gibbs Free Energy 0.438268 Eh
Sum of electronic and zero-point Energies -1006.122858 Eh
Sum of electronic and thermal Energies -1006.099341 Eh
Sum of electronic and thermal Enthalpies -1006.098396 Eh
Sum of electronic and thermal Free Energies -1006.174499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7778 -1.3141 1.5950 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7877 -139.6778 -145.2750 8.9772 16.3157 0.3620

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