GENERAL INFO

Title: 000070864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.837769516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3247 4.4612 -0.3663 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3921 -124.8301 -123.2118 6.5419 2.9167 -0.5474

JOB |

Energies

Energy Value Units
SCF Done: -866.837755251 Eh
Zero-point correction 0.386849 Eh
Thermal correction to Energy 0.407464 Eh
Thermal correction to Enthalpy 0.408408 Eh
Thermal correction to Gibbs Free Energy 0.334522 Eh
Sum of electronic and zero-point Energies -866.450906 Eh
Sum of electronic and thermal Energies -866.430292 Eh
Sum of electronic and thermal Enthalpies -866.429348 Eh
Sum of electronic and thermal Free Energies -866.503234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3864 -4.4354 -0.2694 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8445 -125.5999 -123.3790 6.0274 -2.2647 1.1266

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