GENERAL INFO

Title: 000006827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.920968320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9437 -0.7826 -0.2444 1.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6534 -136.6072 -122.3417 3.3406 -20.6411 -3.6956

JOB |

Energies

Energy Value Units
SCF Done: -926.920950132 Eh
Zero-point correction 0.407513 Eh
Thermal correction to Energy 0.430352 Eh
Thermal correction to Enthalpy 0.431296 Eh
Thermal correction to Gibbs Free Energy 0.353743 Eh
Sum of electronic and zero-point Energies -926.513437 Eh
Sum of electronic and thermal Energies -926.490598 Eh
Sum of electronic and thermal Enthalpies -926.489654 Eh
Sum of electronic and thermal Free Energies -926.567207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9500 0.7656 -0.2731 1.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3181 -136.5527 -122.8316 3.8518 20.6200 3.8550

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