GENERAL INFO

Title: 000074001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.401839526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7101 0.0098 1.1938 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5088 -64.8739 -60.6293 -0.0528 -3.2304 -0.0425

JOB |

Energies

Energy Value Units
SCF Done: -428.401838262 Eh
Zero-point correction 0.252438 Eh
Thermal correction to Energy 0.264088 Eh
Thermal correction to Enthalpy 0.265033 Eh
Thermal correction to Gibbs Free Energy 0.216452 Eh
Sum of electronic and zero-point Energies -428.149401 Eh
Sum of electronic and thermal Energies -428.137750 Eh
Sum of electronic and thermal Enthalpies -428.136806 Eh
Sum of electronic and thermal Free Energies -428.185386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 0.0086 -1.2167 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4125 -64.8735 -60.7100 -0.0195 3.3672 -0.0120

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