GENERAL INFO

Title: 000222424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.841319054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9799 -2.3259 2.7599 3.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0551 -85.4123 -80.6251 0.3088 4.3238 -6.0392

JOB |

Energies

Energy Value Units
SCF Done: -580.841300636 Eh
Zero-point correction 0.286175 Eh
Thermal correction to Energy 0.303133 Eh
Thermal correction to Enthalpy 0.304077 Eh
Thermal correction to Gibbs Free Energy 0.239453 Eh
Sum of electronic and zero-point Energies -580.555126 Eh
Sum of electronic and thermal Energies -580.538168 Eh
Sum of electronic and thermal Enthalpies -580.537223 Eh
Sum of electronic and thermal Free Energies -580.601848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9485 2.8005 -2.2898 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4331 -82.3354 -84.3131 1.8903 -3.2041 -6.4147

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