GENERAL INFO

Title: 000117339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89591
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: -505.669405716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9554 0.4531 -1.2938 1.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6661 -72.3368 -78.5086 3.8585 2.6564 -0.2658

JOB |

Energies

Energy Value Units
SCF Done: -505.669414315 Eh
Zero-point correction 0.285319 Eh
Thermal correction to Energy 0.299092 Eh
Thermal correction to Enthalpy 0.300036 Eh
Thermal correction to Gibbs Free Energy 0.245530 Eh
Sum of electronic and zero-point Energies -505.384095 Eh
Sum of electronic and thermal Energies -505.370322 Eh
Sum of electronic and thermal Enthalpies -505.369378 Eh
Sum of electronic and thermal Free Energies -505.423884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9577 -0.3637 1.3199 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8109 -72.3523 -78.5642 -4.0319 -2.2843 -0.6532

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