GENERAL INFO

Title: 000034507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21229
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: -1310.77396593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1607 1.4210 -3.0344 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0049 -174.8518 -154.0351 -3.8374 -16.2750 1.6673

JOB |

Energies

Energy Value Units
SCF Done: -1310.77395325 Eh
Zero-point correction 0.404082 Eh
Thermal correction to Energy 0.429615 Eh
Thermal correction to Enthalpy 0.430559 Eh
Thermal correction to Gibbs Free Energy 0.346895 Eh
Sum of electronic and zero-point Energies -1310.369871 Eh
Sum of electronic and thermal Energies -1310.344339 Eh
Sum of electronic and thermal Enthalpies -1310.343394 Eh
Sum of electronic and thermal Free Energies -1310.427058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2669 1.2439 3.0697 3.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1471 -175.0206 -153.5389 4.0057 -15.7735 -2.3207

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