GENERAL INFO

Title: 000280731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176397
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: -840.990215345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7005 0.0149 0.1130 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9646 -117.7634 -119.6408 -2.1797 -2.5110 -0.9352

JOB |

Energies

Energy Value Units
SCF Done: -840.990271481 Eh
Zero-point correction 0.290505 Eh
Thermal correction to Energy 0.306035 Eh
Thermal correction to Enthalpy 0.306980 Eh
Thermal correction to Gibbs Free Energy 0.245978 Eh
Sum of electronic and zero-point Energies -840.699766 Eh
Sum of electronic and thermal Energies -840.684236 Eh
Sum of electronic and thermal Enthalpies -840.683292 Eh
Sum of electronic and thermal Free Energies -840.744293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7074 0.0604 0.0142 0.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7554 -119.4080 -117.4077 -5.8487 -0.0142 -0.0009

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