GENERAL INFO

Title: IM9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216218
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: -1146.53653547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4147 -1.9301 0.1053 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0358 -157.4329 -148.3409 14.3269 -0.7391 -1.9505

JOB |

Energies

Energy Value Units
SCF Done: -1146.53653547 Eh
Zero-point correction 0.357633 Eh
Thermal correction to Energy 0.378943 Eh
Thermal correction to Enthalpy 0.379887 Eh
Thermal correction to Gibbs Free Energy 0.305306 Eh
Sum of electronic and zero-point Energies -1146.178903 Eh
Sum of electronic and thermal Energies -1146.157593 Eh
Sum of electronic and thermal Enthalpies -1146.156649 Eh
Sum of electronic and thermal Free Energies -1146.231230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4147 -1.9301 0.1053 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0358 -157.4329 -148.3409 14.3269 -0.7391 -1.9505

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