GENERAL INFO

Title: 000154341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 O 6
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: -1614.49290916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4078 6.1913 -1.8935 6.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8498 -181.1775 -205.0491 -26.8298 9.9136 -6.3081

JOB |

Energies

Energy Value Units
SCF Done: -1614.49290757 Eh
Zero-point correction 0.460545 Eh
Thermal correction to Energy 0.490362 Eh
Thermal correction to Enthalpy 0.491306 Eh
Thermal correction to Gibbs Free Energy 0.395746 Eh
Sum of electronic and zero-point Energies -1614.032363 Eh
Sum of electronic and thermal Energies -1614.002545 Eh
Sum of electronic and thermal Enthalpies -1614.001601 Eh
Sum of electronic and thermal Free Energies -1614.097161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9045 6.0488 -1.9207 6.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3227 -183.5759 -206.9319 -25.3774 5.8823 -3.2384

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