GENERAL INFO

Title: 000209611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -833.561025876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 -2.4224 -0.5153 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7424 -130.5320 -120.2564 -1.2722 -1.0515 -4.5782

JOB |

Energies

Energy Value Units
SCF Done: -833.560867234 Eh
Zero-point correction 0.468235 Eh
Thermal correction to Energy 0.490853 Eh
Thermal correction to Enthalpy 0.491797 Eh
Thermal correction to Gibbs Free Energy 0.416064 Eh
Sum of electronic and zero-point Energies -833.092632 Eh
Sum of electronic and thermal Energies -833.070014 Eh
Sum of electronic and thermal Enthalpies -833.069070 Eh
Sum of electronic and thermal Free Energies -833.144804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 2.4446 0.3270 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9538 -131.0846 -119.5324 2.0989 1.4803 -3.6566

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