GENERAL INFO

Title: 000129234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 5
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: -1482.95050540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1818 0.7611 -0.2728 0.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6617 -160.5803 -187.5513 2.1330 11.5490 -5.4419

JOB |

Energies

Energy Value Units
SCF Done: -1482.95048196 Eh
Zero-point correction 0.414675 Eh
Thermal correction to Energy 0.443605 Eh
Thermal correction to Enthalpy 0.444550 Eh
Thermal correction to Gibbs Free Energy 0.352604 Eh
Sum of electronic and zero-point Energies -1482.535807 Eh
Sum of electronic and thermal Energies -1482.506877 Eh
Sum of electronic and thermal Enthalpies -1482.505932 Eh
Sum of electronic and thermal Free Energies -1482.597878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 0.5788 -0.2628 0.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0647 -163.4101 -190.0847 -7.5542 12.4566 -0.8129

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