GENERAL INFO

Title: 000055712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36970
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: -904.046343217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3261 0.9227 -1.4484 16.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0974 -101.8928 -123.5450 5.2436 -4.3267 2.2279

JOB |

Energies

Energy Value Units
SCF Done: -904.046252404 Eh
Zero-point correction 0.383305 Eh
Thermal correction to Energy 0.404029 Eh
Thermal correction to Enthalpy 0.404973 Eh
Thermal correction to Gibbs Free Energy 0.332304 Eh
Sum of electronic and zero-point Energies -903.662947 Eh
Sum of electronic and thermal Energies -903.642223 Eh
Sum of electronic and thermal Enthalpies -903.641279 Eh
Sum of electronic and thermal Free Energies -903.713948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2396 -0.4528 -1.1998 15.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2957 -101.8161 -123.8341 4.0730 3.2436 1.7740

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