GENERAL INFO

Title: 000158971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96745
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: -836.914041622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8716 1.3882 -0.0454 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6572 -128.5400 -125.5014 -8.8086 2.0163 -1.9174

JOB |

Energies

Energy Value Units
SCF Done: -836.913996261 Eh
Zero-point correction 0.520125 Eh
Thermal correction to Energy 0.545360 Eh
Thermal correction to Enthalpy 0.546304 Eh
Thermal correction to Gibbs Free Energy 0.461623 Eh
Sum of electronic and zero-point Energies -836.393871 Eh
Sum of electronic and thermal Energies -836.368637 Eh
Sum of electronic and thermal Enthalpies -836.367692 Eh
Sum of electronic and thermal Free Energies -836.452374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8690 1.3850 -0.1216 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8044 -128.7560 -125.2391 -8.7980 2.4064 -1.8000

Report data Creative Commons License
This HTML file Creative Commons License