GENERAL INFO

Title: 000089428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.840865531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 -0.0003 -1.7286 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9830 -71.8797 -75.7920 0.0154 -5.7717 -0.9241

JOB |

Energies

Energy Value Units
SCF Done: -468.840853156 Eh
Zero-point correction 0.299964 Eh
Thermal correction to Energy 0.314302 Eh
Thermal correction to Enthalpy 0.315247 Eh
Thermal correction to Gibbs Free Energy 0.258896 Eh
Sum of electronic and zero-point Energies -468.540889 Eh
Sum of electronic and thermal Energies -468.526551 Eh
Sum of electronic and thermal Enthalpies -468.525607 Eh
Sum of electronic and thermal Free Energies -468.581957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2281 0.0316 1.7284 1.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9860 -71.9171 -75.7733 0.0772 5.8061 -1.0436

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