GENERAL INFO

Title: 000114854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94003
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: -1310.80940979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9318 1.5397 1.1223 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0040 -166.9487 -165.1089 8.2395 2.8856 6.2514

JOB |

Energies

Energy Value Units
SCF Done: -1310.80941959 Eh
Zero-point correction 0.406831 Eh
Thermal correction to Energy 0.432100 Eh
Thermal correction to Enthalpy 0.433044 Eh
Thermal correction to Gibbs Free Energy 0.348609 Eh
Sum of electronic and zero-point Energies -1310.402588 Eh
Sum of electronic and thermal Energies -1310.377320 Eh
Sum of electronic and thermal Enthalpies -1310.376375 Eh
Sum of electronic and thermal Free Energies -1310.460810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0058 -1.3195 -1.0757 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1743 -165.7149 -165.5082 -7.2513 -2.4458 6.4163

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