GENERAL INFO

Title: 000121951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -968.562127928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 -0.7929 0.9492 2.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1667 -137.3170 -139.6425 -12.1053 -13.9042 -3.6513

JOB |

Energies

Energy Value Units
SCF Done: -968.562137332 Eh
Zero-point correction 0.484616 Eh
Thermal correction to Energy 0.507402 Eh
Thermal correction to Enthalpy 0.508346 Eh
Thermal correction to Gibbs Free Energy 0.434546 Eh
Sum of electronic and zero-point Energies -968.077521 Eh
Sum of electronic and thermal Energies -968.054735 Eh
Sum of electronic and thermal Enthalpies -968.053791 Eh
Sum of electronic and thermal Free Energies -968.127591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7353 0.7444 -0.9950 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1309 -137.6150 -139.3023 12.8272 13.2945 -3.7945

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