GENERAL INFO

Title: 000266994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O
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: -504.495344744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6451 -1.3022 0.0118 1.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8437 -77.0809 -74.2573 -1.6659 0.4850 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -504.495324809 Eh
Zero-point correction 0.266066 Eh
Thermal correction to Energy 0.278110 Eh
Thermal correction to Enthalpy 0.279054 Eh
Thermal correction to Gibbs Free Energy 0.228795 Eh
Sum of electronic and zero-point Energies -504.229259 Eh
Sum of electronic and thermal Energies -504.217215 Eh
Sum of electronic and thermal Enthalpies -504.216271 Eh
Sum of electronic and thermal Free Energies -504.266530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6672 1.2910 -0.0086 1.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7385 -77.1972 -74.2486 -1.5450 -0.4202 -0.4051

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