GENERAL INFO

Title: 000108662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85839
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: -465.195889677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 0.8940 -2.3294 2.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4259 -70.7528 -67.8950 3.5706 -7.5901 5.3920

JOB |

Energies

Energy Value Units
SCF Done: -465.195868465 Eh
Zero-point correction 0.230829 Eh
Thermal correction to Energy 0.243686 Eh
Thermal correction to Enthalpy 0.244630 Eh
Thermal correction to Gibbs Free Energy 0.190676 Eh
Sum of electronic and zero-point Energies -464.965040 Eh
Sum of electronic and thermal Energies -464.952182 Eh
Sum of electronic and thermal Enthalpies -464.951238 Eh
Sum of electronic and thermal Free Energies -465.005193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2819 -0.3858 2.4491 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9260 -68.7602 -71.5352 -0.8012 7.1469 6.3228

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