GENERAL INFO

Title: 000103605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2
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: -737.823275621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 -1.2336 -1.5838 2.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2270 -104.1742 -105.9196 -2.0065 -2.3092 2.3537

JOB |

Energies

Energy Value Units
SCF Done: -737.823114518 Eh
Zero-point correction 0.402950 Eh
Thermal correction to Energy 0.421604 Eh
Thermal correction to Enthalpy 0.422548 Eh
Thermal correction to Gibbs Free Energy 0.354092 Eh
Sum of electronic and zero-point Energies -737.420164 Eh
Sum of electronic and thermal Energies -737.401511 Eh
Sum of electronic and thermal Enthalpies -737.400567 Eh
Sum of electronic and thermal Free Energies -737.469022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2840 1.3124 1.4350 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0539 -104.0038 -106.4103 1.8168 2.1492 1.9321

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