GENERAL INFO

Title: 000062236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44471
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: -737.838640709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6050 -1.6414 -0.3687 2.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4390 -111.7516 -103.8189 14.9963 4.3272 -0.5218

JOB |

Energies

Energy Value Units
SCF Done: -737.838618593 Eh
Zero-point correction 0.398151 Eh
Thermal correction to Energy 0.419974 Eh
Thermal correction to Enthalpy 0.420918 Eh
Thermal correction to Gibbs Free Energy 0.339683 Eh
Sum of electronic and zero-point Energies -737.440467 Eh
Sum of electronic and thermal Energies -737.418644 Eh
Sum of electronic and thermal Enthalpies -737.417700 Eh
Sum of electronic and thermal Free Energies -737.498935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5982 -1.6762 -0.2042 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6911 -111.9172 -103.7868 15.5802 2.8485 0.2640

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