GENERAL INFO

Title: 000108954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.559979802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 1.7741 0.0360 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5107 -75.6240 -67.8481 0.5923 1.2831 0.5917

JOB |

Energies

Energy Value Units
SCF Done: -503.559969587 Eh
Zero-point correction 0.253218 Eh
Thermal correction to Energy 0.267591 Eh
Thermal correction to Enthalpy 0.268535 Eh
Thermal correction to Gibbs Free Energy 0.211155 Eh
Sum of electronic and zero-point Energies -503.306752 Eh
Sum of electronic and thermal Energies -503.292379 Eh
Sum of electronic and thermal Enthalpies -503.291435 Eh
Sum of electronic and thermal Free Energies -503.348814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 -1.6230 0.6546 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4965 -75.0494 -68.5758 -0.6493 -1.1442 2.3286

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