GENERAL INFO

Title: 000065846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 2
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: -1104.05196683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5812 -2.5724 -1.9982 3.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6828 -149.2252 -144.6505 -13.9536 -1.3976 8.5143

JOB |

Energies

Energy Value Units
SCF Done: -1104.05197312 Eh
Zero-point correction 0.360606 Eh
Thermal correction to Energy 0.381690 Eh
Thermal correction to Enthalpy 0.382635 Eh
Thermal correction to Gibbs Free Energy 0.310283 Eh
Sum of electronic and zero-point Energies -1103.691367 Eh
Sum of electronic and thermal Energies -1103.670283 Eh
Sum of electronic and thermal Enthalpies -1103.669339 Eh
Sum of electronic and thermal Free Energies -1103.741690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5983 2.6827 -1.8325 3.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0344 -148.3999 -145.5354 -13.2671 0.7590 -8.9706

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