GENERAL INFO

Title: 000156796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.059588814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3968 -6.3144 0.2590 6.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1408 -86.8921 -103.2512 -3.0253 -5.0213 -4.5131

JOB |

Energies

Energy Value Units
SCF Done: -904.059428782 Eh
Zero-point correction 0.385864 Eh
Thermal correction to Energy 0.405026 Eh
Thermal correction to Enthalpy 0.405970 Eh
Thermal correction to Gibbs Free Energy 0.340204 Eh
Sum of electronic and zero-point Energies -903.673564 Eh
Sum of electronic and thermal Energies -903.654403 Eh
Sum of electronic and thermal Enthalpies -903.653458 Eh
Sum of electronic and thermal Free Energies -903.719225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5273 6.4764 -0.3232 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8634 -87.8078 -102.3158 -3.1138 5.5706 -3.8932

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