GENERAL INFO

Title: 000203508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -832.377859441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -0.0184 -1.9097 2.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3670 -117.0387 -123.3924 1.2926 -2.0383 -3.5117

JOB |

Energies

Energy Value Units
SCF Done: -832.377886575 Eh
Zero-point correction 0.447237 Eh
Thermal correction to Energy 0.469704 Eh
Thermal correction to Enthalpy 0.470648 Eh
Thermal correction to Gibbs Free Energy 0.394340 Eh
Sum of electronic and zero-point Energies -831.930650 Eh
Sum of electronic and thermal Energies -831.908182 Eh
Sum of electronic and thermal Enthalpies -831.907238 Eh
Sum of electronic and thermal Free Energies -831.983547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6852 -0.5317 -1.9377 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0351 -118.8660 -121.3595 -0.7140 -3.7783 -4.2811

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