GENERAL INFO

Title: 000188437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.526859403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5395 -3.0253 3.1257 6.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4904 -123.0306 -109.3419 -12.0856 4.0462 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -884.526871121 Eh
Zero-point correction 0.343684 Eh
Thermal correction to Energy 0.362484 Eh
Thermal correction to Enthalpy 0.363428 Eh
Thermal correction to Gibbs Free Energy 0.299202 Eh
Sum of electronic and zero-point Energies -884.183187 Eh
Sum of electronic and thermal Energies -884.164387 Eh
Sum of electronic and thermal Enthalpies -884.163443 Eh
Sum of electronic and thermal Free Energies -884.227669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4994 3.1754 3.0338 6.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0184 -123.3557 -109.3717 -12.6173 -3.9863 0.3863

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