GENERAL INFO

Title: 000014173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9494
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: -919.736042157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -2.7740 -2.1919 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6195 -122.1401 -127.1755 0.0106 -0.0399 9.6398

JOB |

Energies

Energy Value Units
SCF Done: -919.736112328 Eh
Zero-point correction 0.357775 Eh
Thermal correction to Energy 0.379527 Eh
Thermal correction to Enthalpy 0.380471 Eh
Thermal correction to Gibbs Free Energy 0.304398 Eh
Sum of electronic and zero-point Energies -919.378338 Eh
Sum of electronic and thermal Energies -919.356586 Eh
Sum of electronic and thermal Enthalpies -919.355641 Eh
Sum of electronic and thermal Free Energies -919.431715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.5353 0.0043 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6140 -114.7882 -134.6186 0.0009 0.0229 0.2782

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