GENERAL INFO

Title: 000259296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160316
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: -841.016823807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0044 -1.2314 0.0065 2.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1509 -102.7249 -116.0219 2.6164 0.0530 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -841.016827552 Eh
Zero-point correction 0.288257 Eh
Thermal correction to Energy 0.304460 Eh
Thermal correction to Enthalpy 0.305404 Eh
Thermal correction to Gibbs Free Energy 0.243293 Eh
Sum of electronic and zero-point Energies -840.728571 Eh
Sum of electronic and thermal Energies -840.712367 Eh
Sum of electronic and thermal Enthalpies -840.711423 Eh
Sum of electronic and thermal Free Energies -840.773534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8647 1.4336 0.0031 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6605 -102.4920 -116.0217 1.8276 -0.0450 -0.0958

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