GENERAL INFO

Title: 000104067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.058004175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -0.0361 -1.6559 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9742 -77.1095 -89.9365 0.2228 -0.2698 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -582.058015669 Eh
Zero-point correction 0.310571 Eh
Thermal correction to Energy 0.327523 Eh
Thermal correction to Enthalpy 0.328468 Eh
Thermal correction to Gibbs Free Energy 0.265257 Eh
Sum of electronic and zero-point Energies -581.747445 Eh
Sum of electronic and thermal Energies -581.730492 Eh
Sum of electronic and thermal Enthalpies -581.729548 Eh
Sum of electronic and thermal Free Energies -581.792759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 -0.1378 -1.6506 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9865 -77.3008 -89.8385 -0.0427 -0.1787 -2.0868

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