GENERAL INFO

Title: 000085205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 7 O 4
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: -1573.44981593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8011 -0.2357 7.8554 15.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4937 -215.6836 -200.4424 24.9384 -3.6793 -0.7927

JOB |

Energies

Energy Value Units
SCF Done: -1573.44970110 Eh
Zero-point correction 0.455194 Eh
Thermal correction to Energy 0.488254 Eh
Thermal correction to Enthalpy 0.489199 Eh
Thermal correction to Gibbs Free Energy 0.382955 Eh
Sum of electronic and zero-point Energies -1572.994507 Eh
Sum of electronic and thermal Energies -1572.961447 Eh
Sum of electronic and thermal Enthalpies -1572.960502 Eh
Sum of electronic and thermal Free Energies -1573.066746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9890 3.7431 -6.5526 15.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7006 -215.3377 -203.4275 -21.7029 -15.8703 -8.4608

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