GENERAL INFO

Title: 000106226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.657133841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 -0.2944 -1.6462 1.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7144 -107.8799 -131.8114 7.2429 -0.9826 4.3062

JOB |

Energies

Energy Value Units
SCF Done: -903.657121646 Eh
Zero-point correction 0.367430 Eh
Thermal correction to Energy 0.388978 Eh
Thermal correction to Enthalpy 0.389922 Eh
Thermal correction to Gibbs Free Energy 0.314304 Eh
Sum of electronic and zero-point Energies -903.289692 Eh
Sum of electronic and thermal Energies -903.268144 Eh
Sum of electronic and thermal Enthalpies -903.267200 Eh
Sum of electronic and thermal Free Energies -903.342818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7465 0.3120 1.6309 1.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6395 -107.8089 -131.9516 -7.3597 1.3369 3.9741

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