GENERAL INFO

Title: 000293335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N6O4
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: -1364.80329060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 -2.7303 -2.2838 3.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4055 -144.9411 -159.2322 -4.5497 -5.2237 0.9404

JOB |

Energies

Energy Value Units
SCF Done: -1364.80328813 Eh
Zero-point correction 0.394046 Eh
Thermal correction to Energy 0.422645 Eh
Thermal correction to Enthalpy 0.423589 Eh
Thermal correction to Gibbs Free Energy 0.329435 Eh
Sum of electronic and zero-point Energies -1364.409242 Eh
Sum of electronic and thermal Energies -1364.380643 Eh
Sum of electronic and thermal Enthalpies -1364.379699 Eh
Sum of electronic and thermal Free Energies -1364.473854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4698 -2.6706 2.3361 3.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0652 -146.0072 -159.8070 5.1158 -5.2757 -0.3564

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