GENERAL INFO

Title: 000246754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.403798108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2315 0.3893 1.2326 1.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9564 -68.0070 -76.2738 1.8149 3.8381 -1.8178

JOB |

Energies

Energy Value Units
SCF Done: -540.403770707 Eh
Zero-point correction 0.240624 Eh
Thermal correction to Energy 0.253405 Eh
Thermal correction to Enthalpy 0.254349 Eh
Thermal correction to Gibbs Free Energy 0.200832 Eh
Sum of electronic and zero-point Energies -540.163147 Eh
Sum of electronic and thermal Energies -540.150366 Eh
Sum of electronic and thermal Enthalpies -540.149422 Eh
Sum of electronic and thermal Free Energies -540.202939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 0.2720 -1.2303 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1132 -67.7041 -76.2870 -1.3558 3.9573 1.2699

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