GENERAL INFO

Title: 000248650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.66806780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 -2.5557 -1.1028 4.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3235 -140.2906 -140.3972 23.4177 -12.0202 -2.0233

JOB |

Energies

Energy Value Units
SCF Done: -1005.66797171 Eh
Zero-point correction 0.483925 Eh
Thermal correction to Energy 0.506602 Eh
Thermal correction to Enthalpy 0.507546 Eh
Thermal correction to Gibbs Free Energy 0.434695 Eh
Sum of electronic and zero-point Energies -1005.184047 Eh
Sum of electronic and thermal Energies -1005.161370 Eh
Sum of electronic and thermal Enthalpies -1005.160426 Eh
Sum of electronic and thermal Free Energies -1005.233277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0587 2.5303 1.0762 4.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0280 -140.8385 -140.3688 -23.5262 12.3950 -1.8093

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