GENERAL INFO

Title: 000138244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72289
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: -506.896783461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -2.8833 -0.0423 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6206 -84.4257 -76.3723 -0.1012 -0.0161 -0.1353

JOB |

Energies

Energy Value Units
SCF Done: -506.896796510 Eh
Zero-point correction 0.304715 Eh
Thermal correction to Energy 0.320325 Eh
Thermal correction to Enthalpy 0.321269 Eh
Thermal correction to Gibbs Free Energy 0.263090 Eh
Sum of electronic and zero-point Energies -506.592081 Eh
Sum of electronic and thermal Energies -506.576472 Eh
Sum of electronic and thermal Enthalpies -506.575528 Eh
Sum of electronic and thermal Free Energies -506.633706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.8836 0.0015 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6197 -84.7426 -76.3699 -0.0021 0.0228 0.0034

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