GENERAL INFO

Title: 000090776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60466
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: -504.454695405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 1.0380 2.6678 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6211 -73.3888 -77.3880 -2.5596 -7.5524 -4.8932

JOB |

Energies

Energy Value Units
SCF Done: -504.454692104 Eh
Zero-point correction 0.259119 Eh
Thermal correction to Energy 0.274206 Eh
Thermal correction to Enthalpy 0.275151 Eh
Thermal correction to Gibbs Free Energy 0.214709 Eh
Sum of electronic and zero-point Energies -504.195573 Eh
Sum of electronic and thermal Energies -504.180486 Eh
Sum of electronic and thermal Enthalpies -504.179541 Eh
Sum of electronic and thermal Free Energies -504.239983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 -0.1838 2.8580 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7045 -71.0252 -79.4005 -0.2240 7.8782 3.5081

Report data Creative Commons License
This HTML file Creative Commons License