GENERAL INFO

Title: 000287419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O3
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: -1223.15156362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2905 -0.8438 4.0016 4.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5276 -152.7571 -164.8218 3.7538 2.3435 -3.5366

JOB |

Energies

Energy Value Units
SCF Done: -1223.15159905 Eh
Zero-point correction 0.394987 Eh
Thermal correction to Energy 0.420162 Eh
Thermal correction to Enthalpy 0.421107 Eh
Thermal correction to Gibbs Free Energy 0.338745 Eh
Sum of electronic and zero-point Energies -1222.756612 Eh
Sum of electronic and thermal Energies -1222.731437 Eh
Sum of electronic and thermal Enthalpies -1222.730493 Eh
Sum of electronic and thermal Free Energies -1222.812854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 0.6607 4.0406 4.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7318 -153.7213 -163.6340 3.5367 -3.9271 3.5512

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