GENERAL INFO

Title: 000226364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O4
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: -1080.80541039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4437 -0.7186 0.7475 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5158 -151.2950 -146.9650 -13.1488 -3.7303 4.2834

JOB |

Energies

Energy Value Units
SCF Done: -1080.80540096 Eh
Zero-point correction 0.481932 Eh
Thermal correction to Energy 0.509991 Eh
Thermal correction to Enthalpy 0.510935 Eh
Thermal correction to Gibbs Free Energy 0.418380 Eh
Sum of electronic and zero-point Energies -1080.323469 Eh
Sum of electronic and thermal Energies -1080.295410 Eh
Sum of electronic and thermal Enthalpies -1080.294466 Eh
Sum of electronic and thermal Free Energies -1080.387021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4352 0.7602 0.7218 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1913 -151.8224 -146.5590 -13.0834 4.1595 -4.1260

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