GENERAL INFO

Title: 000220602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O3
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: -1220.73568799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7123 2.1585 -3.8506 8.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3743 -172.1040 -155.4218 0.8399 -5.1698 -2.1868

JOB |

Energies

Energy Value Units
SCF Done: -1220.73576449 Eh
Zero-point correction 0.350180 Eh
Thermal correction to Energy 0.374455 Eh
Thermal correction to Enthalpy 0.375399 Eh
Thermal correction to Gibbs Free Energy 0.291533 Eh
Sum of electronic and zero-point Energies -1220.385585 Eh
Sum of electronic and thermal Energies -1220.361310 Eh
Sum of electronic and thermal Enthalpies -1220.360365 Eh
Sum of electronic and thermal Free Energies -1220.444232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8433 2.7446 -3.1886 8.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3185 -171.5648 -155.3128 1.4326 -3.2081 -4.0284

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