GENERAL INFO

Title: 000089560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57978
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: -428.359509390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0970 0.3957 -0.6751 2.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3605 -59.9194 -61.9020 1.2355 1.4631 -2.3207

JOB |

Energies

Energy Value Units
SCF Done: -428.359519671 Eh
Zero-point correction 0.249722 Eh
Thermal correction to Energy 0.263045 Eh
Thermal correction to Enthalpy 0.263989 Eh
Thermal correction to Gibbs Free Energy 0.208886 Eh
Sum of electronic and zero-point Energies -428.109798 Eh
Sum of electronic and thermal Energies -428.096475 Eh
Sum of electronic and thermal Enthalpies -428.095531 Eh
Sum of electronic and thermal Free Energies -428.150634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0904 -0.4434 -0.6660 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7447 -59.7901 -62.0485 0.8266 -1.6361 2.2216

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