GENERAL INFO

Title: 000233266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138860
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: -540.391915867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2463 -0.3738 -1.4937 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9252 -70.2806 -74.5477 0.6015 5.2786 -2.2899

JOB |

Energies

Energy Value Units
SCF Done: -540.391919460 Eh
Zero-point correction 0.239501 Eh
Thermal correction to Energy 0.251531 Eh
Thermal correction to Enthalpy 0.252475 Eh
Thermal correction to Gibbs Free Energy 0.201373 Eh
Sum of electronic and zero-point Energies -540.152418 Eh
Sum of electronic and thermal Energies -540.140389 Eh
Sum of electronic and thermal Enthalpies -540.139445 Eh
Sum of electronic and thermal Free Energies -540.190546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2077 0.1055 1.5662 1.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5428 -69.7945 -75.3925 0.1899 -5.2559 -1.3149

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