GENERAL INFO

Title: 000034733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26958
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: -542.786113203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7083 0.3405 -0.8448 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5718 -81.3364 -75.3105 4.8119 -0.8061 -3.0479

JOB |

Energies

Energy Value Units
SCF Done: -542.786064681 Eh
Zero-point correction 0.282341 Eh
Thermal correction to Energy 0.297234 Eh
Thermal correction to Enthalpy 0.298178 Eh
Thermal correction to Gibbs Free Energy 0.241634 Eh
Sum of electronic and zero-point Energies -542.503724 Eh
Sum of electronic and thermal Energies -542.488831 Eh
Sum of electronic and thermal Enthalpies -542.487886 Eh
Sum of electronic and thermal Free Energies -542.544431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7030 0.4206 -0.8116 1.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4848 -80.7345 -76.0122 4.7205 -0.4100 -3.6372

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