GENERAL INFO

Title: 000022084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 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: -444.436346652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2243 -3.8354 0.0022 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1811 -67.4858 -62.8631 -6.4771 0.0115 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -444.436347551 Eh
Zero-point correction 0.239182 Eh
Thermal correction to Energy 0.252552 Eh
Thermal correction to Enthalpy 0.253496 Eh
Thermal correction to Gibbs Free Energy 0.198070 Eh
Sum of electronic and zero-point Energies -444.197166 Eh
Sum of electronic and thermal Energies -444.183795 Eh
Sum of electronic and thermal Enthalpies -444.182851 Eh
Sum of electronic and thermal Free Energies -444.238277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 3.8275 0.0016 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0053 -67.9206 -62.8631 -6.4838 -0.0076 -0.0051

Report data Creative Commons License
This HTML file Creative Commons License