GENERAL INFO

Title: 000257243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17N3O
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: -1124.61075153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 -6.2330 0.2305 6.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3201 -162.7701 -153.7338 9.1171 -10.8411 6.0767

JOB |

Energies

Energy Value Units
SCF Done: -1124.61073835 Eh
Zero-point correction 0.337773 Eh
Thermal correction to Energy 0.359670 Eh
Thermal correction to Enthalpy 0.360615 Eh
Thermal correction to Gibbs Free Energy 0.284621 Eh
Sum of electronic and zero-point Energies -1124.272965 Eh
Sum of electronic and thermal Energies -1124.251068 Eh
Sum of electronic and thermal Enthalpies -1124.250124 Eh
Sum of electronic and thermal Free Energies -1124.326117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 6.2361 -0.2196 6.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5816 -163.2832 -153.2938 -9.0825 11.1523 5.7979

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