GENERAL INFO

Title: 000190236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -466.409475269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2723 -1.3719 -1.8780 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5831 -71.4178 -70.3517 -1.5690 -1.9900 -3.6964

JOB |

Energies

Energy Value Units
SCF Done: -466.409449878 Eh
Zero-point correction 0.258500 Eh
Thermal correction to Energy 0.270271 Eh
Thermal correction to Enthalpy 0.271216 Eh
Thermal correction to Gibbs Free Energy 0.221801 Eh
Sum of electronic and zero-point Energies -466.150950 Eh
Sum of electronic and thermal Energies -466.139178 Eh
Sum of electronic and thermal Enthalpies -466.138234 Eh
Sum of electronic and thermal Free Energies -466.187648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 1.3806 -1.8650 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4679 -71.5780 -70.2319 -1.5074 1.9627 3.7355

Report data Creative Commons License
This HTML file Creative Commons License