GENERAL INFO

Title: 000113863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87386
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: -505.703648837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6687 -3.0684 0.0193 3.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4748 -83.3179 -74.0936 -10.2001 0.3098 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -505.703642826 Eh
Zero-point correction 0.285985 Eh
Thermal correction to Energy 0.299910 Eh
Thermal correction to Enthalpy 0.300854 Eh
Thermal correction to Gibbs Free Energy 0.244110 Eh
Sum of electronic and zero-point Energies -505.417658 Eh
Sum of electronic and thermal Energies -505.403733 Eh
Sum of electronic and thermal Enthalpies -505.402789 Eh
Sum of electronic and thermal Free Energies -505.459533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6475 3.0675 0.1864 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4826 -83.6597 -74.1266 -10.4875 -0.8918 -0.5472

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