GENERAL INFO

Title: 000226896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.558958272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2004 -0.7985 -1.8973 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6688 -67.7561 -75.6066 3.3765 1.6888 -2.9336

JOB |

Energies

Energy Value Units
SCF Done: -503.558944551 Eh
Zero-point correction 0.254169 Eh
Thermal correction to Energy 0.268600 Eh
Thermal correction to Enthalpy 0.269544 Eh
Thermal correction to Gibbs Free Energy 0.212019 Eh
Sum of electronic and zero-point Energies -503.304775 Eh
Sum of electronic and thermal Energies -503.290345 Eh
Sum of electronic and thermal Enthalpies -503.289401 Eh
Sum of electronic and thermal Free Energies -503.346926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 -0.5056 -1.9908 2.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6524 -67.0170 -76.5566 3.1023 1.8446 -1.7683

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