GENERAL INFO

Title: 000292653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180964
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: -502.325085504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 -0.0984 2.0710 2.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9885 -72.9020 -66.5990 0.2017 -6.7739 -0.1533

JOB |

Energies

Energy Value Units
SCF Done: -502.325018200 Eh
Zero-point correction 0.237628 Eh
Thermal correction to Energy 0.247501 Eh
Thermal correction to Enthalpy 0.248445 Eh
Thermal correction to Gibbs Free Energy 0.201844 Eh
Sum of electronic and zero-point Energies -502.087390 Eh
Sum of electronic and thermal Energies -502.077517 Eh
Sum of electronic and thermal Enthalpies -502.076573 Eh
Sum of electronic and thermal Free Energies -502.123174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 0.0399 2.0679 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5225 -72.9025 -65.7421 0.1629 6.8308 0.1160

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