GENERAL INFO

Title: 000175128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.889778560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0122 1.0427 -0.0795 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0261 -76.1067 -77.2578 -0.0962 0.0006 -0.0840

JOB |

Energies

Energy Value Units
SCF Done: -506.889787777 Eh
Zero-point correction 0.309033 Eh
Thermal correction to Energy 0.323110 Eh
Thermal correction to Enthalpy 0.324054 Eh
Thermal correction to Gibbs Free Energy 0.268810 Eh
Sum of electronic and zero-point Energies -506.580755 Eh
Sum of electronic and thermal Energies -506.566678 Eh
Sum of electronic and thermal Enthalpies -506.565734 Eh
Sum of electronic and thermal Free Energies -506.620978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 -1.0341 0.0070 1.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1676 -76.1045 -77.2633 -0.2042 0.0186 -0.0162

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