GENERAL INFO

Title: 000106834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -428.382246315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1099 -0.0831 1.0750 1.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9430 -63.6939 -63.8710 -1.6280 0.6353 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -428.382242649 Eh
Zero-point correction 0.253560 Eh
Thermal correction to Energy 0.264935 Eh
Thermal correction to Enthalpy 0.265879 Eh
Thermal correction to Gibbs Free Energy 0.216737 Eh
Sum of electronic and zero-point Energies -428.128683 Eh
Sum of electronic and thermal Energies -428.117307 Eh
Sum of electronic and thermal Enthalpies -428.116363 Eh
Sum of electronic and thermal Free Energies -428.165505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1175 0.0411 1.0694 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0857 -63.5355 -63.9894 -1.5953 0.7451 0.5750

Report data Creative Commons License
This HTML file Creative Commons License