GENERAL INFO

Title: 000089195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 3
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: -1081.67087951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 -0.4775 -1.5046 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2432 -143.5923 -152.1015 -3.6388 -4.3526 -1.4930

JOB |

Energies

Energy Value Units
SCF Done: -1081.67086507 Eh
Zero-point correction 0.491197 Eh
Thermal correction to Energy 0.516570 Eh
Thermal correction to Enthalpy 0.517514 Eh
Thermal correction to Gibbs Free Energy 0.438371 Eh
Sum of electronic and zero-point Energies -1081.179668 Eh
Sum of electronic and thermal Energies -1081.154295 Eh
Sum of electronic and thermal Enthalpies -1081.153351 Eh
Sum of electronic and thermal Free Energies -1081.232494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 0.4636 1.5013 1.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5481 -143.4958 -152.0633 3.6113 4.5880 -1.3367

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