GENERAL INFO

Title: 000238503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.342316967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3532 -0.9089 0.7304 1.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8989 -76.3011 -67.9453 5.2882 4.5578 -6.0429

JOB |

Energies

Energy Value Units
SCF Done: -502.342312002 Eh
Zero-point correction 0.230095 Eh
Thermal correction to Energy 0.244118 Eh
Thermal correction to Enthalpy 0.245062 Eh
Thermal correction to Gibbs Free Energy 0.189021 Eh
Sum of electronic and zero-point Energies -502.112217 Eh
Sum of electronic and thermal Energies -502.098194 Eh
Sum of electronic and thermal Enthalpies -502.097250 Eh
Sum of electronic and thermal Free Energies -502.153291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 -0.7156 0.9319 1.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4335 -79.1242 -66.3068 4.5595 2.6652 -4.7307

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