GENERAL INFO

Title: 000191393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -917.307819035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9889 0.6881 -0.0825 6.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1093 -107.2177 -127.6572 -0.2588 9.1843 5.3766

JOB |

Energies

Energy Value Units
SCF Done: -917.307814862 Eh
Zero-point correction 0.313908 Eh
Thermal correction to Energy 0.332235 Eh
Thermal correction to Enthalpy 0.333179 Eh
Thermal correction to Gibbs Free Energy 0.268575 Eh
Sum of electronic and zero-point Energies -916.993907 Eh
Sum of electronic and thermal Energies -916.975580 Eh
Sum of electronic and thermal Enthalpies -916.974635 Eh
Sum of electronic and thermal Free Energies -917.039240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9790 0.7728 -0.0081 6.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3728 -107.5065 -127.1894 0.8784 9.1618 -5.9286

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