GENERAL INFO

Title: 000086777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.435976671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8768 -1.5029 1.0060 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3070 -71.4261 -67.5262 5.0868 -1.6549 1.9559

JOB |

Energies

Energy Value Units
SCF Done: -466.435981351 Eh
Zero-point correction 0.257764 Eh
Thermal correction to Energy 0.270386 Eh
Thermal correction to Enthalpy 0.271330 Eh
Thermal correction to Gibbs Free Energy 0.219770 Eh
Sum of electronic and zero-point Energies -466.178217 Eh
Sum of electronic and thermal Energies -466.165595 Eh
Sum of electronic and thermal Enthalpies -466.164651 Eh
Sum of electronic and thermal Free Energies -466.216212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8814 -1.5359 0.9452 2.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3230 -71.6540 -67.4213 5.2129 -1.4875 1.8538

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