GENERAL INFO

Title: 000247863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150970
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: -930.526323024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4594 -2.0889 2.2950 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4041 -137.9211 -135.6987 -14.8316 -3.0450 2.5365

JOB |

Energies

Energy Value Units
SCF Done: -930.526259985 Eh
Zero-point correction 0.479690 Eh
Thermal correction to Energy 0.501327 Eh
Thermal correction to Enthalpy 0.502271 Eh
Thermal correction to Gibbs Free Energy 0.431899 Eh
Sum of electronic and zero-point Energies -930.046570 Eh
Sum of electronic and thermal Energies -930.024933 Eh
Sum of electronic and thermal Enthalpies -930.023989 Eh
Sum of electronic and thermal Free Energies -930.094361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4425 2.1348 2.2557 3.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3061 -138.2400 -135.6422 -15.1559 3.0843 -2.5320

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