GENERAL INFO

Title: 000109231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85463
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: -467.620968829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 -1.6871 -0.7917 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0346 -68.8106 -72.2202 -1.9195 -4.7553 -2.9102

JOB |

Energies

Energy Value Units
SCF Done: -467.620945965 Eh
Zero-point correction 0.277023 Eh
Thermal correction to Energy 0.291640 Eh
Thermal correction to Enthalpy 0.292585 Eh
Thermal correction to Gibbs Free Energy 0.234721 Eh
Sum of electronic and zero-point Energies -467.343923 Eh
Sum of electronic and thermal Energies -467.329306 Eh
Sum of electronic and thermal Enthalpies -467.328361 Eh
Sum of electronic and thermal Free Energies -467.386225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9548 1.6524 -0.8922 2.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8293 -68.7020 -72.6289 -1.7199 4.8521 2.8106

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