GENERAL INFO

Title: 000294671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O3
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: -811.727987446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0843 -0.5205 2.4736 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3905 -108.4218 -110.3372 -0.9441 -10.0873 3.8015

JOB |

Energies

Energy Value Units
SCF Done: -811.727992392 Eh
Zero-point correction 0.382564 Eh
Thermal correction to Energy 0.403373 Eh
Thermal correction to Enthalpy 0.404317 Eh
Thermal correction to Gibbs Free Energy 0.329629 Eh
Sum of electronic and zero-point Energies -811.345428 Eh
Sum of electronic and thermal Energies -811.324620 Eh
Sum of electronic and thermal Enthalpies -811.323675 Eh
Sum of electronic and thermal Free Energies -811.398363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1365 -0.4618 2.4617 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5990 -108.3301 -109.7104 -1.3901 -9.8388 3.3675

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