GENERAL INFO

Title: 000232703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138911
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: -540.325344823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1749 2.6946 0.0298 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5642 -71.5249 -74.8496 -0.3419 -10.7818 0.7643

JOB |

Energies

Energy Value Units
SCF Done: -540.325333701 Eh
Zero-point correction 0.239331 Eh
Thermal correction to Energy 0.251678 Eh
Thermal correction to Enthalpy 0.252622 Eh
Thermal correction to Gibbs Free Energy 0.201188 Eh
Sum of electronic and zero-point Energies -540.086002 Eh
Sum of electronic and thermal Energies -540.073656 Eh
Sum of electronic and thermal Enthalpies -540.072712 Eh
Sum of electronic and thermal Free Energies -540.124146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 2.6769 -0.2765 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9274 -71.2540 -75.6567 -1.5328 -10.6952 0.4243

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