GENERAL INFO

Title: 000263928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167320
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: -540.412940876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7939 -0.2065 4.5461 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8408 -70.7062 -76.9399 -0.7603 -8.5193 -1.9061

JOB |

Energies

Energy Value Units
SCF Done: -540.412930627 Eh
Zero-point correction 0.242640 Eh
Thermal correction to Energy 0.254168 Eh
Thermal correction to Enthalpy 0.255113 Eh
Thermal correction to Gibbs Free Energy 0.205777 Eh
Sum of electronic and zero-point Energies -540.170291 Eh
Sum of electronic and thermal Energies -540.158762 Eh
Sum of electronic and thermal Enthalpies -540.157818 Eh
Sum of electronic and thermal Free Energies -540.207153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5653 0.2748 -4.6757 5.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2152 -70.5999 -77.8854 0.6714 8.7241 -2.1584

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