GENERAL INFO

Title: 000106874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.658329707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3002 1.2999 -0.9774 2.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0220 -72.4498 -73.7288 6.1092 -0.8816 0.3433

JOB |

Energies

Energy Value Units
SCF Done: -505.658344022 Eh
Zero-point correction 0.281570 Eh
Thermal correction to Energy 0.297375 Eh
Thermal correction to Enthalpy 0.298319 Eh
Thermal correction to Gibbs Free Energy 0.237069 Eh
Sum of electronic and zero-point Energies -505.376774 Eh
Sum of electronic and thermal Energies -505.360969 Eh
Sum of electronic and thermal Enthalpies -505.360025 Eh
Sum of electronic and thermal Free Energies -505.421275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3244 -1.3610 0.8241 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8949 -72.4476 -73.7835 -6.0858 0.2407 0.3140

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