GENERAL INFO

Title: 000100367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -797.615569007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5952 0.1308 3.9938 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1752 -119.7503 -126.3423 -0.0592 18.3825 -0.2240

JOB |

Energies

Energy Value Units
SCF Done: -797.615299084 Eh
Zero-point correction 0.493103 Eh
Thermal correction to Energy 0.514913 Eh
Thermal correction to Enthalpy 0.515857 Eh
Thermal correction to Gibbs Free Energy 0.440132 Eh
Sum of electronic and zero-point Energies -797.122196 Eh
Sum of electronic and thermal Energies -797.100386 Eh
Sum of electronic and thermal Enthalpies -797.099442 Eh
Sum of electronic and thermal Free Energies -797.175167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6172 -0.7055 -3.9297 4.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8444 -119.9313 -126.4899 -2.6686 -18.5093 -1.1112

Report data Creative Commons License
This HTML file Creative Commons License