GENERAL INFO

Title: 000285900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.232151280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6309 0.0464 -2.0728 2.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2007 -101.5407 -109.1340 8.5549 -4.0642 4.9368

JOB |

Energies

Energy Value Units
SCF Done: -808.232103726 Eh
Zero-point correction 0.316260 Eh
Thermal correction to Energy 0.335574 Eh
Thermal correction to Enthalpy 0.336518 Eh
Thermal correction to Gibbs Free Energy 0.263396 Eh
Sum of electronic and zero-point Energies -807.915843 Eh
Sum of electronic and thermal Energies -807.896530 Eh
Sum of electronic and thermal Enthalpies -807.895585 Eh
Sum of electronic and thermal Free Energies -807.968708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 0.1122 -2.0379 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7648 -101.9333 -110.1557 8.0969 3.9547 -4.8451

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