GENERAL INFO

Title: 000289965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.696749282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2389 -0.8223 1.1129 1.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8888 -99.7944 -104.0882 1.8354 1.6266 1.1977

JOB |

Energies

Energy Value Units
SCF Done: -662.696761895 Eh
Zero-point correction 0.399678 Eh
Thermal correction to Energy 0.417392 Eh
Thermal correction to Enthalpy 0.418337 Eh
Thermal correction to Gibbs Free Energy 0.356856 Eh
Sum of electronic and zero-point Energies -662.297084 Eh
Sum of electronic and thermal Energies -662.279369 Eh
Sum of electronic and thermal Enthalpies -662.278425 Eh
Sum of electronic and thermal Free Energies -662.339905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2348 -0.8119 -1.1252 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9095 -99.7649 -104.0992 -1.8178 1.5668 -1.1559

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