GENERAL INFO

Title: 000017121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.582584131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0606 0.1924 1.6304 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3150 -68.8579 -76.8219 0.4416 6.3406 -2.1830

JOB |

Energies

Energy Value Units
SCF Done: -541.582569072 Eh
Zero-point correction 0.258715 Eh
Thermal correction to Energy 0.274185 Eh
Thermal correction to Enthalpy 0.275129 Eh
Thermal correction to Gibbs Free Energy 0.213704 Eh
Sum of electronic and zero-point Energies -541.323854 Eh
Sum of electronic and thermal Energies -541.308384 Eh
Sum of electronic and thermal Enthalpies -541.307440 Eh
Sum of electronic and thermal Free Energies -541.368865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0560 -0.3171 -1.6139 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6054 -69.1876 -76.4205 -0.9872 -6.4777 -2.7144

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