GENERAL INFO

Title: 000183401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113369
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: -917.373228961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3592 1.6798 -2.1616 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7719 -117.5989 -128.0962 -7.5654 4.5124 -2.9710

JOB |

Energies

Energy Value Units
SCF Done: -917.373199284 Eh
Zero-point correction 0.314885 Eh
Thermal correction to Energy 0.333828 Eh
Thermal correction to Enthalpy 0.334772 Eh
Thermal correction to Gibbs Free Energy 0.264978 Eh
Sum of electronic and zero-point Energies -917.058314 Eh
Sum of electronic and thermal Energies -917.039371 Eh
Sum of electronic and thermal Enthalpies -917.038427 Eh
Sum of electronic and thermal Free Energies -917.108222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2307 -2.7134 0.9885 4.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7348 -117.2273 -128.3593 6.1856 -1.1816 2.1245

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