GENERAL INFO

Title: 000170508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.484012984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 -0.5323 -2.7725 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5282 -71.7331 -78.6265 -0.0550 -5.5916 1.3070

JOB |

Energies

Energy Value Units
SCF Done: -504.483982705 Eh
Zero-point correction 0.261397 Eh
Thermal correction to Energy 0.274861 Eh
Thermal correction to Enthalpy 0.275805 Eh
Thermal correction to Gibbs Free Energy 0.222869 Eh
Sum of electronic and zero-point Energies -504.222586 Eh
Sum of electronic and thermal Energies -504.209122 Eh
Sum of electronic and thermal Enthalpies -504.208177 Eh
Sum of electronic and thermal Free Energies -504.261114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 -0.4137 -2.7953 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3063 -71.9077 -78.9213 0.1490 -5.3936 1.6337

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