GENERAL INFO

Title: 000167577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.373325503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 1.5806 1.0628 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1027 -143.1340 -141.6965 -3.8103 -3.4545 0.4531

JOB |

Energies

Energy Value Units
SCF Done: -967.373311301 Eh
Zero-point correction 0.459325 Eh
Thermal correction to Energy 0.483115 Eh
Thermal correction to Enthalpy 0.484060 Eh
Thermal correction to Gibbs Free Energy 0.406066 Eh
Sum of electronic and zero-point Energies -966.913986 Eh
Sum of electronic and thermal Energies -966.890196 Eh
Sum of electronic and thermal Enthalpies -966.889252 Eh
Sum of electronic and thermal Free Energies -966.967245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2530 1.5520 1.1123 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7625 -143.2657 -141.7532 -3.7572 -3.5972 0.3163

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