GENERAL INFO

Title: 000229695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141391
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: -502.300125724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3541 0.2182 -0.0291 1.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3080 -67.1561 -71.0812 -2.3414 1.1245 2.0670

JOB |

Energies

Energy Value Units
SCF Done: -502.300094061 Eh
Zero-point correction 0.232944 Eh
Thermal correction to Energy 0.245101 Eh
Thermal correction to Enthalpy 0.246045 Eh
Thermal correction to Gibbs Free Energy 0.194878 Eh
Sum of electronic and zero-point Energies -502.067150 Eh
Sum of electronic and thermal Energies -502.054994 Eh
Sum of electronic and thermal Enthalpies -502.054049 Eh
Sum of electronic and thermal Free Energies -502.105216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 0.4583 -0.1042 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6173 -65.7665 -71.3821 -3.1304 2.0357 1.1314

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