GENERAL INFO

Title: 000091878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58815
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: -832.390542284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9583 -2.1475 2.5632 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2481 -125.0636 -123.2005 7.9212 0.6478 -0.8098

JOB |

Energies

Energy Value Units
SCF Done: -832.390564189 Eh
Zero-point correction 0.446908 Eh
Thermal correction to Energy 0.469485 Eh
Thermal correction to Enthalpy 0.470429 Eh
Thermal correction to Gibbs Free Energy 0.396681 Eh
Sum of electronic and zero-point Energies -831.943656 Eh
Sum of electronic and thermal Energies -831.921079 Eh
Sum of electronic and thermal Enthalpies -831.920135 Eh
Sum of electronic and thermal Free Energies -831.993883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9352 2.2333 -2.4975 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8409 -125.3324 -123.2726 -7.6420 -0.8653 -0.9493

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