GENERAL INFO

Title: 000128216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66277
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: -1614.49623957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8453 0.8461 3.6881 6.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1310 -187.2159 -193.7608 -10.9526 21.1092 2.8217

JOB |

Energies

Energy Value Units
SCF Done: -1614.49614526 Eh
Zero-point correction 0.459217 Eh
Thermal correction to Energy 0.490654 Eh
Thermal correction to Enthalpy 0.491599 Eh
Thermal correction to Gibbs Free Energy 0.393710 Eh
Sum of electronic and zero-point Energies -1614.036929 Eh
Sum of electronic and thermal Energies -1614.005491 Eh
Sum of electronic and thermal Enthalpies -1614.004547 Eh
Sum of electronic and thermal Free Energies -1614.102435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9990 -0.3503 -3.5172 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3010 -189.4256 -189.4669 17.2808 16.5314 -3.3711

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