GENERAL INFO

Title: 000080314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.342891552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.9237 1.1510 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6612 -70.0260 -75.1102 -0.8935 -3.8723 -8.6726

JOB |

Energies

Energy Value Units
SCF Done: -502.342854148 Eh
Zero-point correction 0.230875 Eh
Thermal correction to Energy 0.244873 Eh
Thermal correction to Enthalpy 0.245817 Eh
Thermal correction to Gibbs Free Energy 0.187419 Eh
Sum of electronic and zero-point Energies -502.111979 Eh
Sum of electronic and thermal Energies -502.097982 Eh
Sum of electronic and thermal Enthalpies -502.097037 Eh
Sum of electronic and thermal Free Energies -502.155435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1112 -0.5374 1.3697 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8567 -80.7427 -64.9380 -5.0602 0.8686 -1.7764

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