GENERAL INFO

Title: 000161192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101780
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: -884.525730863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1222 -2.4767 0.2631 7.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5203 -104.1317 -116.7562 -10.0494 -2.6100 2.2448

JOB |

Energies

Energy Value Units
SCF Done: -884.525772200 Eh
Zero-point correction 0.344226 Eh
Thermal correction to Energy 0.362989 Eh
Thermal correction to Enthalpy 0.363933 Eh
Thermal correction to Gibbs Free Energy 0.299920 Eh
Sum of electronic and zero-point Energies -884.181546 Eh
Sum of electronic and thermal Energies -884.162784 Eh
Sum of electronic and thermal Enthalpies -884.161839 Eh
Sum of electronic and thermal Free Energies -884.225852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0401 -2.7038 -0.2307 7.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1466 -104.8248 -116.8342 11.5375 -2.8354 -1.9133

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