GENERAL INFO

Title: 000064685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39882
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: -466.440341805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1838 -1.3006 -0.1087 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0997 -66.6414 -69.1156 4.2074 -0.8077 -0.2269

JOB |

Energies

Energy Value Units
SCF Done: -466.440351697 Eh
Zero-point correction 0.258994 Eh
Thermal correction to Energy 0.270457 Eh
Thermal correction to Enthalpy 0.271401 Eh
Thermal correction to Gibbs Free Energy 0.223742 Eh
Sum of electronic and zero-point Energies -466.181358 Eh
Sum of electronic and thermal Energies -466.169895 Eh
Sum of electronic and thermal Enthalpies -466.168950 Eh
Sum of electronic and thermal Free Energies -466.216610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1469 1.3346 0.0941 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8823 -66.9946 -69.1158 -4.4393 0.8645 -0.2118

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