GENERAL INFO

Title: c3-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216254
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C23H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -1146.55257259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 -0.7460 -0.0468 2.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0558 -138.0853 -159.5167 6.2338 -12.9026 4.2715

JOB |

Energies

Energy Value Units
SCF Done: -1146.55257259 Eh
Zero-point correction 0.357643 Eh
Thermal correction to Energy 0.379022 Eh
Thermal correction to Enthalpy 0.379966 Eh
Thermal correction to Gibbs Free Energy 0.303522 Eh
Sum of electronic and zero-point Energies -1146.194929 Eh
Sum of electronic and thermal Energies -1146.173551 Eh
Sum of electronic and thermal Enthalpies -1146.172607 Eh
Sum of electronic and thermal Free Energies -1146.249051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 -0.7460 -0.0468 2.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0558 -138.0853 -159.5166 6.2338 -12.9025 4.2715

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