GENERAL INFO

Title: 000288518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N3O4
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: -1352.33518307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6603 3.0353 -2.3434 6.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3119 -188.4485 -168.1690 -14.8657 13.1191 1.6071

JOB |

Energies

Energy Value Units
SCF Done: -1352.33513159 Eh
Zero-point correction 0.394062 Eh
Thermal correction to Energy 0.419501 Eh
Thermal correction to Enthalpy 0.420446 Eh
Thermal correction to Gibbs Free Energy 0.334454 Eh
Sum of electronic and zero-point Energies -1351.941070 Eh
Sum of electronic and thermal Energies -1351.915630 Eh
Sum of electronic and thermal Enthalpies -1351.914686 Eh
Sum of electronic and thermal Free Energies -1352.000678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8192 -1.5670 0.3316 6.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2137 -174.1410 -167.7670 11.8136 -0.1657 -9.6557

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