GENERAL INFO

Title: 000057337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36005
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: -833.530353766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 1.4075 0.9962 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6995 -121.8946 -123.3367 -8.9235 -0.9236 7.7000

JOB |

Energies

Energy Value Units
SCF Done: -833.530345982 Eh
Zero-point correction 0.469243 Eh
Thermal correction to Energy 0.492736 Eh
Thermal correction to Enthalpy 0.493681 Eh
Thermal correction to Gibbs Free Energy 0.413673 Eh
Sum of electronic and zero-point Energies -833.061103 Eh
Sum of electronic and thermal Energies -833.037610 Eh
Sum of electronic and thermal Enthalpies -833.036665 Eh
Sum of electronic and thermal Free Energies -833.116673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 1.4235 0.9997 2.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7241 -121.9045 -123.5714 -9.2385 -0.9564 7.4386

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