GENERAL INFO

Title: 000288096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184413
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: -917.355336075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2952 0.4573 4.8773 5.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6913 -117.5856 -123.5545 7.1544 15.5411 -10.1450

JOB |

Energies

Energy Value Units
SCF Done: -917.355404858 Eh
Zero-point correction 0.316018 Eh
Thermal correction to Energy 0.334262 Eh
Thermal correction to Enthalpy 0.335206 Eh
Thermal correction to Gibbs Free Energy 0.267873 Eh
Sum of electronic and zero-point Energies -917.039387 Eh
Sum of electronic and thermal Energies -917.021143 Eh
Sum of electronic and thermal Enthalpies -917.020199 Eh
Sum of electronic and thermal Free Energies -917.087532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 0.7221 4.8362 5.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2412 -115.8898 -122.2942 7.4291 16.0370 -6.7819

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