GENERAL INFO

Title: 000117616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 37 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: -836.903603204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9016 -0.7781 -0.0267 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7518 -125.5988 -128.7886 -8.0075 -3.0122 1.8316

JOB |

Energies

Energy Value Units
SCF Done: -836.903599429 Eh
Zero-point correction 0.521196 Eh
Thermal correction to Energy 0.546350 Eh
Thermal correction to Enthalpy 0.547295 Eh
Thermal correction to Gibbs Free Energy 0.461621 Eh
Sum of electronic and zero-point Energies -836.382403 Eh
Sum of electronic and thermal Energies -836.357249 Eh
Sum of electronic and thermal Enthalpies -836.356305 Eh
Sum of electronic and thermal Free Energies -836.441979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9022 -0.7768 0.0185 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1764 -125.5586 -128.7874 8.0531 -2.8804 -1.8484

Report data Creative Commons License
This HTML file Creative Commons License