GENERAL INFO

Title: 000229399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141615
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: -1124.62765775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3972 0.0257 -3.7059 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3131 -156.3929 -151.8518 5.9929 11.0619 -5.2875

JOB |

Energies

Energy Value Units
SCF Done: -1124.62763187 Eh
Zero-point correction 0.339066 Eh
Thermal correction to Energy 0.360526 Eh
Thermal correction to Enthalpy 0.361471 Eh
Thermal correction to Gibbs Free Energy 0.285522 Eh
Sum of electronic and zero-point Energies -1124.288566 Eh
Sum of electronic and thermal Energies -1124.267105 Eh
Sum of electronic and thermal Enthalpies -1124.266161 Eh
Sum of electronic and thermal Free Energies -1124.342109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 3.3170 -1.6502 4.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8741 -147.9700 -160.2598 -7.5541 9.2464 0.9606

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