GENERAL INFO

Title: 000058979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -868.058630753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 -2.5081 2.5000 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9345 -116.4055 -124.8696 5.1511 2.1109 12.9554

JOB |

Energies

Energy Value Units
SCF Done: -868.058631500 Eh
Zero-point correction 0.407162 Eh
Thermal correction to Energy 0.430192 Eh
Thermal correction to Enthalpy 0.431136 Eh
Thermal correction to Gibbs Free Energy 0.348121 Eh
Sum of electronic and zero-point Energies -867.651470 Eh
Sum of electronic and thermal Energies -867.628439 Eh
Sum of electronic and thermal Enthalpies -867.627495 Eh
Sum of electronic and thermal Free Energies -867.710511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 2.1847 -2.7877 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9415 -113.2216 -127.8260 -5.8996 -0.7044 11.4330

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