GENERAL INFO

Title: 000168840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103014
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: -737.827067064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9945 -3.3334 -1.0970 3.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9362 -113.9509 -103.6632 -3.8882 -2.3062 -1.8114

JOB |

Energies

Energy Value Units
SCF Done: -737.827097619 Eh
Zero-point correction 0.398384 Eh
Thermal correction to Energy 0.419625 Eh
Thermal correction to Enthalpy 0.420569 Eh
Thermal correction to Gibbs Free Energy 0.346219 Eh
Sum of electronic and zero-point Energies -737.428714 Eh
Sum of electronic and thermal Energies -737.407472 Eh
Sum of electronic and thermal Enthalpies -737.406528 Eh
Sum of electronic and thermal Free Energies -737.480879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0577 -2.6002 -2.3293 3.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8204 -111.0741 -106.6676 -2.3653 -3.5024 -5.0752

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