GENERAL INFO

Title: 000253749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O
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: -841.011283214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 3.6652 0.7199 3.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4225 -108.2731 -119.1695 -3.0354 -0.0075 -2.3021

JOB |

Energies

Energy Value Units
SCF Done: -841.011288810 Eh
Zero-point correction 0.289596 Eh
Thermal correction to Energy 0.305765 Eh
Thermal correction to Enthalpy 0.306710 Eh
Thermal correction to Gibbs Free Energy 0.244127 Eh
Sum of electronic and zero-point Energies -840.721693 Eh
Sum of electronic and thermal Energies -840.705523 Eh
Sum of electronic and thermal Enthalpies -840.704579 Eh
Sum of electronic and thermal Free Energies -840.767162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9282 3.6536 0.7935 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4035 -108.3224 -119.2287 -3.0357 -0.0030 -2.0498

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