GENERAL INFO

Title: 000163345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101006
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: -466.416098124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9287 -2.6783 0.8888 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2757 -76.5847 -66.1459 9.1839 -1.8417 0.5005

JOB |

Energies

Energy Value Units
SCF Done: -466.416111458 Eh
Zero-point correction 0.253887 Eh
Thermal correction to Energy 0.268268 Eh
Thermal correction to Enthalpy 0.269212 Eh
Thermal correction to Gibbs Free Energy 0.210747 Eh
Sum of electronic and zero-point Energies -466.162225 Eh
Sum of electronic and thermal Energies -466.147844 Eh
Sum of electronic and thermal Enthalpies -466.146899 Eh
Sum of electronic and thermal Free Energies -466.205365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9309 -2.5929 1.1121 2.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3274 -76.5264 -66.2406 9.0657 -2.6660 1.3074

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