GENERAL INFO

Title: 000097706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62521
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: -466.434683037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6752 0.5878 2.6646 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8733 -70.1463 -72.2041 -0.8792 -1.3475 -0.1241

JOB |

Energies

Energy Value Units
SCF Done: -466.434669071 Eh
Zero-point correction 0.254113 Eh
Thermal correction to Energy 0.268376 Eh
Thermal correction to Enthalpy 0.269321 Eh
Thermal correction to Gibbs Free Energy 0.212144 Eh
Sum of electronic and zero-point Energies -466.180556 Eh
Sum of electronic and thermal Energies -466.166293 Eh
Sum of electronic and thermal Enthalpies -466.165349 Eh
Sum of electronic and thermal Free Energies -466.222525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6776 -1.3668 -2.3600 3.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9015 -70.2032 -72.2718 1.2976 1.0354 -0.6550

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