GENERAL INFO

Title: 000296979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.199751670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2879 -0.1497 0.2531 2.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8052 -60.7843 -60.7281 0.9181 -1.7527 -0.9415

JOB |

Energies

Energy Value Units
SCF Done: -427.199719741 Eh
Zero-point correction 0.232876 Eh
Thermal correction to Energy 0.242485 Eh
Thermal correction to Enthalpy 0.243429 Eh
Thermal correction to Gibbs Free Energy 0.199349 Eh
Sum of electronic and zero-point Energies -426.966844 Eh
Sum of electronic and thermal Energies -426.957235 Eh
Sum of electronic and thermal Enthalpies -426.956291 Eh
Sum of electronic and thermal Free Energies -427.000371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2711 0.2320 0.3272 2.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4156 -60.7154 -61.0241 1.3462 2.2280 0.8345

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