GENERAL INFO

Title: 000170507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102372
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: -504.488418088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1131 -0.3030 2.6227 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2440 -71.7749 -77.5157 -0.3366 -6.3253 -0.6724

JOB |

Energies

Energy Value Units
SCF Done: -504.488457776 Eh
Zero-point correction 0.261791 Eh
Thermal correction to Energy 0.275159 Eh
Thermal correction to Enthalpy 0.276103 Eh
Thermal correction to Gibbs Free Energy 0.223472 Eh
Sum of electronic and zero-point Energies -504.226667 Eh
Sum of electronic and thermal Energies -504.213299 Eh
Sum of electronic and thermal Enthalpies -504.212355 Eh
Sum of electronic and thermal Free Energies -504.264986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0030 -0.4040 -2.6536 2.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4431 -71.7178 -78.4091 0.2058 -6.0687 0.7271

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