GENERAL INFO

Title: 000114454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108915
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: -505.704661122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 3.1391 -0.1999 3.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9063 -83.2584 -73.5915 10.4284 -0.8211 0.1740

JOB |

Energies

Energy Value Units
SCF Done: -505.704665923 Eh
Zero-point correction 0.285929 Eh
Thermal correction to Energy 0.300050 Eh
Thermal correction to Enthalpy 0.300995 Eh
Thermal correction to Gibbs Free Energy 0.243001 Eh
Sum of electronic and zero-point Energies -505.418737 Eh
Sum of electronic and thermal Energies -505.404616 Eh
Sum of electronic and thermal Enthalpies -505.403671 Eh
Sum of electronic and thermal Free Energies -505.461665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3556 -3.1446 0.2012 3.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7030 -83.7678 -73.5921 -10.7892 0.8524 0.1985

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