GENERAL INFO

Title: 000111438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94306
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: -737.856063090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8287 -3.5219 0.6316 6.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9025 -110.9183 -104.8112 -23.7391 4.3746 2.6644

JOB |

Energies

Energy Value Units
SCF Done: -737.856004432 Eh
Zero-point correction 0.402151 Eh
Thermal correction to Energy 0.422920 Eh
Thermal correction to Enthalpy 0.423864 Eh
Thermal correction to Gibbs Free Energy 0.347622 Eh
Sum of electronic and zero-point Energies -737.453853 Eh
Sum of electronic and thermal Energies -737.433085 Eh
Sum of electronic and thermal Enthalpies -737.432141 Eh
Sum of electronic and thermal Free Energies -737.508382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8068 3.6069 -0.0344 6.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2967 -112.0029 -104.0887 -25.1094 0.5331 -1.0855

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