GENERAL INFO

Title: 000093205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: -1310.80942045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9326 1.5288 1.1319 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2025 -166.9372 -164.9686 8.1005 2.6916 6.3057

JOB |

Energies

Energy Value Units
SCF Done: -1310.80941004 Eh
Zero-point correction 0.406820 Eh
Thermal correction to Energy 0.432097 Eh
Thermal correction to Enthalpy 0.433041 Eh
Thermal correction to Gibbs Free Energy 0.348520 Eh
Sum of electronic and zero-point Energies -1310.402590 Eh
Sum of electronic and thermal Energies -1310.377313 Eh
Sum of electronic and thermal Enthalpies -1310.376369 Eh
Sum of electronic and thermal Free Energies -1310.460890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9985 -1.3290 -1.0959 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3164 -165.5541 -165.5807 -7.1836 -2.2254 6.4207

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