GENERAL INFO

Title: 000049051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29967
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: -866.867465699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6093 2.0584 -1.7857 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7049 -121.3419 -121.7759 -7.8805 0.2771 0.6727

JOB |

Energies

Energy Value Units
SCF Done: -866.867428697 Eh
Zero-point correction 0.387160 Eh
Thermal correction to Energy 0.407413 Eh
Thermal correction to Enthalpy 0.408357 Eh
Thermal correction to Gibbs Free Energy 0.335952 Eh
Sum of electronic and zero-point Energies -866.480269 Eh
Sum of electronic and thermal Energies -866.460016 Eh
Sum of electronic and thermal Enthalpies -866.459071 Eh
Sum of electronic and thermal Free Energies -866.531477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5983 -2.2976 -1.4777 3.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3668 -121.3717 -121.5897 -8.2464 0.8179 -0.8189

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