GENERAL INFO

Title: 000266177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.363306296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3928 0.2039 0.7944 4.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6462 -121.4398 -122.6994 -5.3440 -0.6117 7.9818

JOB |

Energies

Energy Value Units
SCF Done: -917.363250599 Eh
Zero-point correction 0.313407 Eh
Thermal correction to Energy 0.333100 Eh
Thermal correction to Enthalpy 0.334044 Eh
Thermal correction to Gibbs Free Energy 0.261851 Eh
Sum of electronic and zero-point Energies -917.049844 Eh
Sum of electronic and thermal Energies -917.030151 Eh
Sum of electronic and thermal Enthalpies -917.029207 Eh
Sum of electronic and thermal Free Energies -917.101399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4605 -0.1192 -0.2493 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0426 -122.2721 -122.0132 6.4481 -0.9524 7.3012

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