GENERAL INFO

Title: 000111470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
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: -542.808849431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6842 1.3190 0.1718 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7047 -81.8305 -75.2967 -6.5833 -0.9179 -0.9227

JOB |

Energies

Energy Value Units
SCF Done: -542.808850898 Eh
Zero-point correction 0.282970 Eh
Thermal correction to Energy 0.298435 Eh
Thermal correction to Enthalpy 0.299380 Eh
Thermal correction to Gibbs Free Energy 0.237309 Eh
Sum of electronic and zero-point Energies -542.525881 Eh
Sum of electronic and thermal Energies -542.510416 Eh
Sum of electronic and thermal Enthalpies -542.509471 Eh
Sum of electronic and thermal Free Energies -542.571542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 -1.3245 0.0669 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8740 -81.9348 -75.1801 6.7933 -0.2997 0.2754

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