GENERAL INFO

Title: 000219939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128520
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: -841.038139680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0938 1.5769 1.7364 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6917 -107.4530 -122.3055 7.1630 2.9848 1.2060

JOB |

Energies

Energy Value Units
SCF Done: -841.038161398 Eh
Zero-point correction 0.289752 Eh
Thermal correction to Energy 0.307093 Eh
Thermal correction to Enthalpy 0.308037 Eh
Thermal correction to Gibbs Free Energy 0.242037 Eh
Sum of electronic and zero-point Energies -840.748409 Eh
Sum of electronic and thermal Energies -840.731068 Eh
Sum of electronic and thermal Enthalpies -840.730124 Eh
Sum of electronic and thermal Free Energies -840.796124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 1.7699 -1.5408 2.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7543 -106.8945 -122.7873 -7.0779 1.0677 0.9103

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