GENERAL INFO

Title: 000156658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 1
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: -901.076612309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 -1.9831 0.3538 2.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7131 -112.0607 -127.8793 14.2635 2.6329 -2.4855

JOB |

Energies

Energy Value Units
SCF Done: -901.076612012 Eh
Zero-point correction 0.391714 Eh
Thermal correction to Energy 0.414440 Eh
Thermal correction to Enthalpy 0.415384 Eh
Thermal correction to Gibbs Free Energy 0.338274 Eh
Sum of electronic and zero-point Energies -900.684898 Eh
Sum of electronic and thermal Energies -900.662172 Eh
Sum of electronic and thermal Enthalpies -900.661228 Eh
Sum of electronic and thermal Free Energies -900.738338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3983 1.9902 -0.2877 2.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9874 -111.8820 -128.0329 -13.8438 -3.0804 -1.6254

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