GENERAL INFO

Title: 000044323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -757.194334964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4866 1.8147 -3.1849 3.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9767 -118.0101 -115.6208 -11.5470 22.5593 3.2549

JOB |

Energies

Energy Value Units
SCF Done: -757.194268916 Eh
Zero-point correction 0.439179 Eh
Thermal correction to Energy 0.461797 Eh
Thermal correction to Enthalpy 0.462741 Eh
Thermal correction to Gibbs Free Energy 0.381838 Eh
Sum of electronic and zero-point Energies -756.755090 Eh
Sum of electronic and thermal Energies -756.732472 Eh
Sum of electronic and thermal Enthalpies -756.731528 Eh
Sum of electronic and thermal Free Energies -756.812431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4317 -3.3973 1.3945 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5885 -119.4407 -112.8634 23.8277 -11.0438 -1.1376

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