GENERAL INFO

Title: 000245907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O2
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: -1107.67385497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0684 1.3329 -0.2888 5.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9705 -145.9434 -149.9349 -5.2666 -8.8726 6.3692

JOB |

Energies

Energy Value Units
SCF Done: -1107.67380912 Eh
Zero-point correction 0.344095 Eh
Thermal correction to Energy 0.365885 Eh
Thermal correction to Enthalpy 0.366829 Eh
Thermal correction to Gibbs Free Energy 0.289934 Eh
Sum of electronic and zero-point Energies -1107.329714 Eh
Sum of electronic and thermal Energies -1107.307924 Eh
Sum of electronic and thermal Enthalpies -1107.306980 Eh
Sum of electronic and thermal Free Energies -1107.383876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2196 0.5135 -0.1980 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9410 -141.2398 -153.3081 -9.6489 -4.7403 5.3459

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