GENERAL INFO

Title: 000228978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.195407357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0265 -0.0093 1.1190 1.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2739 -85.3165 -89.8490 1.9093 -1.5492 -1.8648

JOB |

Energies

Energy Value Units
SCF Done: -584.195363805 Eh
Zero-point correction 0.346228 Eh
Thermal correction to Energy 0.360803 Eh
Thermal correction to Enthalpy 0.361748 Eh
Thermal correction to Gibbs Free Energy 0.304980 Eh
Sum of electronic and zero-point Energies -583.849136 Eh
Sum of electronic and thermal Energies -583.834560 Eh
Sum of electronic and thermal Enthalpies -583.833616 Eh
Sum of electronic and thermal Free Energies -583.890383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 0.0157 1.1202 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5282 -85.2945 -89.7135 1.7720 1.4744 2.1473

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