GENERAL INFO

Title: 000168136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.319866742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6340 -3.5763 1.6552 6.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7543 -118.4555 -102.9638 -1.0805 -4.7411 5.6786

JOB |

Energies

Energy Value Units
SCF Done: -809.319875017 Eh
Zero-point correction 0.339839 Eh
Thermal correction to Energy 0.357375 Eh
Thermal correction to Enthalpy 0.358319 Eh
Thermal correction to Gibbs Free Energy 0.297018 Eh
Sum of electronic and zero-point Energies -808.980036 Eh
Sum of electronic and thermal Energies -808.962500 Eh
Sum of electronic and thermal Enthalpies -808.961556 Eh
Sum of electronic and thermal Free Energies -809.022857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7448 -3.4184 1.6739 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8885 -118.8415 -103.0831 -0.6778 -4.8513 5.9065

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