GENERAL INFO

Title: 000157516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 1 O 2
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: -872.823128390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2160 -0.0306 1.4303 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8011 -125.7173 -128.5355 4.4586 -5.6830 -3.1306

JOB |

Energies

Energy Value Units
SCF Done: -872.822998324 Eh
Zero-point correction 0.492650 Eh
Thermal correction to Energy 0.517951 Eh
Thermal correction to Enthalpy 0.518895 Eh
Thermal correction to Gibbs Free Energy 0.433061 Eh
Sum of electronic and zero-point Energies -872.330349 Eh
Sum of electronic and thermal Energies -872.305047 Eh
Sum of electronic and thermal Enthalpies -872.304103 Eh
Sum of electronic and thermal Free Energies -872.389937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 -0.2282 1.4119 1.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7648 -126.9233 -127.3890 3.3479 6.4552 3.4148

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