GENERAL INFO

Title: 000174845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107252
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: -661.509543397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6695 0.6426 -1.2665 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3689 -98.2894 -102.5656 -0.3178 3.1910 1.3966

JOB |

Energies

Energy Value Units
SCF Done: -661.509529778 Eh
Zero-point correction 0.379835 Eh
Thermal correction to Energy 0.395677 Eh
Thermal correction to Enthalpy 0.396621 Eh
Thermal correction to Gibbs Free Energy 0.337890 Eh
Sum of electronic and zero-point Energies -661.129695 Eh
Sum of electronic and thermal Energies -661.113853 Eh
Sum of electronic and thermal Enthalpies -661.112909 Eh
Sum of electronic and thermal Free Energies -661.171640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6783 -0.6335 -1.2664 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3629 -98.3380 -102.5454 -0.2955 -3.1969 -1.3991

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