GENERAL INFO

Title: 000267196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165311
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: -502.332640422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8673 -0.6253 -2.1881 3.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5382 -68.0623 -67.7696 1.3973 2.0897 3.5110

JOB |

Energies

Energy Value Units
SCF Done: -502.332657128 Eh
Zero-point correction 0.236695 Eh
Thermal correction to Energy 0.247758 Eh
Thermal correction to Enthalpy 0.248702 Eh
Thermal correction to Gibbs Free Energy 0.200611 Eh
Sum of electronic and zero-point Energies -502.095962 Eh
Sum of electronic and thermal Energies -502.084899 Eh
Sum of electronic and thermal Enthalpies -502.083955 Eh
Sum of electronic and thermal Free Energies -502.132046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9484 -0.3974 2.1324 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9513 -67.7345 -67.7669 -0.6355 1.7170 -3.8634

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