GENERAL INFO

Title: 000143312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -508.086589396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6968 0.0036 0.8396 1.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6796 -77.6345 -76.7200 2.3664 -0.9831 2.9381

JOB |

Energies

Energy Value Units
SCF Done: -508.086607851 Eh
Zero-point correction 0.328741 Eh
Thermal correction to Energy 0.345276 Eh
Thermal correction to Enthalpy 0.346220 Eh
Thermal correction to Gibbs Free Energy 0.283852 Eh
Sum of electronic and zero-point Energies -507.757867 Eh
Sum of electronic and thermal Energies -507.741332 Eh
Sum of electronic and thermal Enthalpies -507.740388 Eh
Sum of electronic and thermal Free Energies -507.802756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6907 0.0317 -0.8513 1.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7071 -77.8390 -76.5662 -2.4574 0.9905 2.9432

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