GENERAL INFO

Title: 000170398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.612421611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2759 -1.1869 0.5087 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6925 -71.8064 -69.4228 -2.9265 -3.6843 0.5695

JOB |

Energies

Energy Value Units
SCF Done: -467.612403955 Eh
Zero-point correction 0.277241 Eh
Thermal correction to Energy 0.292094 Eh
Thermal correction to Enthalpy 0.293039 Eh
Thermal correction to Gibbs Free Energy 0.233728 Eh
Sum of electronic and zero-point Energies -467.335163 Eh
Sum of electronic and thermal Energies -467.320310 Eh
Sum of electronic and thermal Enthalpies -467.319365 Eh
Sum of electronic and thermal Free Energies -467.378676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3166 -1.1540 0.4802 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5898 -71.5756 -69.5940 -3.1080 -3.4930 0.6814

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