GENERAL INFO

Title: 000224090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.205058112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2409 2.6998 -0.8318 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4343 -104.6133 -118.0122 14.8839 -10.2705 7.1289

JOB |

Energies

Energy Value Units
SCF Done: -842.204987906 Eh
Zero-point correction 0.312829 Eh
Thermal correction to Energy 0.329427 Eh
Thermal correction to Enthalpy 0.330371 Eh
Thermal correction to Gibbs Free Energy 0.268840 Eh
Sum of electronic and zero-point Energies -841.892159 Eh
Sum of electronic and thermal Energies -841.875561 Eh
Sum of electronic and thermal Enthalpies -841.874617 Eh
Sum of electronic and thermal Free Energies -841.936148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7591 -2.4049 -0.8013 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9909 -96.7302 -118.3816 -10.2385 11.2786 5.2069

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