GENERAL INFO

Title: 000064556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.515743774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6766 -0.4336 -1.2714 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1644 -72.8545 -72.2460 -1.3596 -4.6139 -1.7418

JOB |

Energies

Energy Value Units
SCF Done: -504.515884299 Eh
Zero-point correction 0.269580 Eh
Thermal correction to Energy 0.279595 Eh
Thermal correction to Enthalpy 0.280539 Eh
Thermal correction to Gibbs Free Energy 0.235243 Eh
Sum of electronic and zero-point Energies -504.246304 Eh
Sum of electronic and thermal Energies -504.236289 Eh
Sum of electronic and thermal Enthalpies -504.235345 Eh
Sum of electronic and thermal Free Energies -504.280641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6451 0.2277 -1.3623 2.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7637 -72.2879 -73.0684 -0.5680 4.9478 1.7713

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