GENERAL INFO

Title: 000098106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62141
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: -504.495891500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 1.1777 1.3851 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7619 -75.2090 -71.3796 4.9301 7.2210 -1.2278

JOB |

Energies

Energy Value Units
SCF Done: -504.495927200 Eh
Zero-point correction 0.268832 Eh
Thermal correction to Energy 0.279447 Eh
Thermal correction to Enthalpy 0.280392 Eh
Thermal correction to Gibbs Free Energy 0.232842 Eh
Sum of electronic and zero-point Energies -504.227096 Eh
Sum of electronic and thermal Energies -504.216480 Eh
Sum of electronic and thermal Enthalpies -504.215536 Eh
Sum of electronic and thermal Free Energies -504.263085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2060 1.1429 -1.4163 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5783 -75.1426 -71.4758 -4.6713 7.2716 1.3301

Report data Creative Commons License
This HTML file Creative Commons License