GENERAL INFO

Title: 000282784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177683
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: -808.180563317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9405 4.0480 3.8095 6.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9553 -109.3376 -112.0347 -23.9104 9.4266 -2.2231

JOB |

Energies

Energy Value Units
SCF Done: -808.180519791 Eh
Zero-point correction 0.315734 Eh
Thermal correction to Energy 0.334244 Eh
Thermal correction to Enthalpy 0.335189 Eh
Thermal correction to Gibbs Free Energy 0.267581 Eh
Sum of electronic and zero-point Energies -807.864786 Eh
Sum of electronic and thermal Energies -807.846275 Eh
Sum of electronic and thermal Enthalpies -807.845331 Eh
Sum of electronic and thermal Free Energies -807.912939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5198 4.4253 3.6891 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8341 -112.5648 -109.5573 -24.0651 10.8325 -1.9532

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