GENERAL INFO

Title: 000170853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.510335330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3082 0.5571 -1.0515 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1839 -98.5396 -99.9491 3.0414 -4.4106 -0.1072

JOB |

Energies

Energy Value Units
SCF Done: -661.510327870 Eh
Zero-point correction 0.381722 Eh
Thermal correction to Energy 0.396887 Eh
Thermal correction to Enthalpy 0.397831 Eh
Thermal correction to Gibbs Free Energy 0.341475 Eh
Sum of electronic and zero-point Energies -661.128606 Eh
Sum of electronic and thermal Energies -661.113441 Eh
Sum of electronic and thermal Enthalpies -661.112497 Eh
Sum of electronic and thermal Free Energies -661.168853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3050 0.5681 -1.0494 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1412 -98.5329 -99.9891 3.0618 -4.4121 -0.0967

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