GENERAL INFO

Title: 000013152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10244
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: -428.385953473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 2.6762 0.9663 2.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4959 -69.4594 -64.1016 -0.0188 -0.5208 -2.6236

JOB |

Energies

Energy Value Units
SCF Done: -428.385879258 Eh
Zero-point correction 0.248527 Eh
Thermal correction to Energy 0.261818 Eh
Thermal correction to Enthalpy 0.262762 Eh
Thermal correction to Gibbs Free Energy 0.208966 Eh
Sum of electronic and zero-point Energies -428.137352 Eh
Sum of electronic and thermal Energies -428.124061 Eh
Sum of electronic and thermal Enthalpies -428.123117 Eh
Sum of electronic and thermal Free Energies -428.176914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -2.8433 0.1106 2.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5031 -70.7660 -63.0404 0.1665 0.4891 0.2132

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