GENERAL INFO

Title: 000233605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.408165024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5660 1.1633 0.7743 2.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1997 -60.0088 -65.3440 4.7981 5.4467 0.5281

JOB |

Energies

Energy Value Units
SCF Done: -444.408169275 Eh
Zero-point correction 0.242239 Eh
Thermal correction to Energy 0.253347 Eh
Thermal correction to Enthalpy 0.254291 Eh
Thermal correction to Gibbs Free Energy 0.205393 Eh
Sum of electronic and zero-point Energies -444.165930 Eh
Sum of electronic and thermal Energies -444.154823 Eh
Sum of electronic and thermal Enthalpies -444.153878 Eh
Sum of electronic and thermal Free Energies -444.202776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5197 -1.4292 0.2298 2.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5700 -60.9036 -64.8799 6.7508 -2.8771 1.9313

Report data Creative Commons License
This HTML file Creative Commons License