GENERAL INFO

Title: 000247934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.525310884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8039 -3.6625 -2.4022 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8685 -145.8626 -134.3133 -2.2127 -5.7793 -4.1339

JOB |

Energies

Energy Value Units
SCF Done: -930.525316448 Eh
Zero-point correction 0.480378 Eh
Thermal correction to Energy 0.501501 Eh
Thermal correction to Enthalpy 0.502446 Eh
Thermal correction to Gibbs Free Energy 0.434020 Eh
Sum of electronic and zero-point Energies -930.044939 Eh
Sum of electronic and thermal Energies -930.023815 Eh
Sum of electronic and thermal Enthalpies -930.022871 Eh
Sum of electronic and thermal Free Energies -930.091296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8143 3.6890 -2.3536 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8716 -146.0335 -134.2097 -2.1834 5.7059 3.9889

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