GENERAL INFO

Title: 000034461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 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: -939.323862253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9860 0.9394 1.0041 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3842 -125.0794 -131.0099 8.0175 -5.9135 0.1791

JOB |

Energies

Energy Value Units
SCF Done: -939.323834119 Eh
Zero-point correction 0.410611 Eh
Thermal correction to Energy 0.435374 Eh
Thermal correction to Enthalpy 0.436318 Eh
Thermal correction to Gibbs Free Energy 0.352189 Eh
Sum of electronic and zero-point Energies -938.913224 Eh
Sum of electronic and thermal Energies -938.888460 Eh
Sum of electronic and thermal Enthalpies -938.887516 Eh
Sum of electronic and thermal Free Energies -938.971645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 -0.5211 1.3256 1.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7013 -123.8005 -129.8039 10.9898 1.7851 -2.3204

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