GENERAL INFO

Title: 000126253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.800965106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2234 4.4392 1.9101 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4100 -142.7346 -122.2235 -13.8522 3.5745 0.7908

JOB |

Energies

Energy Value Units
SCF Done: -919.800891538 Eh
Zero-point correction 0.362476 Eh
Thermal correction to Energy 0.381544 Eh
Thermal correction to Enthalpy 0.382488 Eh
Thermal correction to Gibbs Free Energy 0.315822 Eh
Sum of electronic and zero-point Energies -919.438416 Eh
Sum of electronic and thermal Energies -919.419348 Eh
Sum of electronic and thermal Enthalpies -919.418404 Eh
Sum of electronic and thermal Free Energies -919.485070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0211 -4.4297 -2.1404 5.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7281 -141.3714 -122.2999 16.1283 -2.8475 -0.8430

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