GENERAL INFO

Title: 000271779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.645670352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1193 0.0690 1.3974 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4524 -74.0420 -83.9234 -2.0351 3.7400 -3.8554

JOB |

Energies

Energy Value Units
SCF Done: -579.645670994 Eh
Zero-point correction 0.265777 Eh
Thermal correction to Energy 0.281191 Eh
Thermal correction to Enthalpy 0.282135 Eh
Thermal correction to Gibbs Free Energy 0.222588 Eh
Sum of electronic and zero-point Energies -579.379894 Eh
Sum of electronic and thermal Energies -579.364480 Eh
Sum of electronic and thermal Enthalpies -579.363536 Eh
Sum of electronic and thermal Free Energies -579.423083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0994 -0.1670 -1.3907 1.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1749 -73.5971 -85.6837 2.7155 1.5516 1.4051

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