GENERAL INFO

Title: 000016899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.212872841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6575 2.2633 -0.8270 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5640 -70.9911 -63.4365 6.6274 -3.7058 0.5266

JOB |

Energies

Energy Value Units
SCF Done: -465.212856872 Eh
Zero-point correction 0.232352 Eh
Thermal correction to Energy 0.245754 Eh
Thermal correction to Enthalpy 0.246698 Eh
Thermal correction to Gibbs Free Energy 0.190522 Eh
Sum of electronic and zero-point Energies -464.980504 Eh
Sum of electronic and thermal Energies -464.967103 Eh
Sum of electronic and thermal Enthalpies -464.966159 Eh
Sum of electronic and thermal Free Energies -465.022335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5973 -2.3809 0.9023 6.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9741 -71.1064 -63.5487 -7.3849 4.3303 0.7216

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