GENERAL INFO

Title: 000034729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26966
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: -542.783087996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 -0.4157 0.5537 0.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7370 -82.3010 -75.5022 2.6680 0.8664 -2.4563

JOB |

Energies

Energy Value Units
SCF Done: -542.783103076 Eh
Zero-point correction 0.283233 Eh
Thermal correction to Energy 0.298014 Eh
Thermal correction to Enthalpy 0.298958 Eh
Thermal correction to Gibbs Free Energy 0.241416 Eh
Sum of electronic and zero-point Energies -542.499870 Eh
Sum of electronic and thermal Energies -542.485089 Eh
Sum of electronic and thermal Enthalpies -542.484145 Eh
Sum of electronic and thermal Free Energies -542.541687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6568 0.4576 0.5276 0.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7274 -81.8821 -75.9504 2.6432 -1.0074 2.9304

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