GENERAL INFO

Title: 000287470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O
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: -931.489120620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7135 1.3631 0.1187 2.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3095 -135.6854 -145.8166 2.8591 -0.0167 1.1340

JOB |

Energies

Energy Value Units
SCF Done: -931.489148123 Eh
Zero-point correction 0.483367 Eh
Thermal correction to Energy 0.508412 Eh
Thermal correction to Enthalpy 0.509356 Eh
Thermal correction to Gibbs Free Energy 0.424503 Eh
Sum of electronic and zero-point Energies -931.005781 Eh
Sum of electronic and thermal Energies -930.980736 Eh
Sum of electronic and thermal Enthalpies -930.979792 Eh
Sum of electronic and thermal Free Energies -931.064645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 1.3681 -0.0076 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9832 -135.5463 -145.9389 3.5025 -0.2141 0.2615

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