GENERAL INFO

Title: 000102681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.452545428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3313 -2.5879 -1.4208 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6638 -75.4623 -69.4873 0.0014 -0.4930 -3.1498

JOB |

Energies

Energy Value Units
SCF Done: -466.452520269 Eh
Zero-point correction 0.258245 Eh
Thermal correction to Energy 0.270360 Eh
Thermal correction to Enthalpy 0.271304 Eh
Thermal correction to Gibbs Free Energy 0.221268 Eh
Sum of electronic and zero-point Energies -466.194275 Eh
Sum of electronic and thermal Energies -466.182161 Eh
Sum of electronic and thermal Enthalpies -466.181216 Eh
Sum of electronic and thermal Free Energies -466.231252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3362 -2.6971 -1.1954 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5785 -76.0774 -68.9084 -0.0816 -0.5657 -2.5235

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