GENERAL INFO

Title: 000182796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 1
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: -1030.03769674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0064 -3.5267 -2.0539 5.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1091 -142.9898 -144.0465 12.2904 -14.9812 1.7741

JOB |

Energies

Energy Value Units
SCF Done: -1030.03775386 Eh
Zero-point correction 0.378468 Eh
Thermal correction to Energy 0.399486 Eh
Thermal correction to Enthalpy 0.400430 Eh
Thermal correction to Gibbs Free Energy 0.326853 Eh
Sum of electronic and zero-point Energies -1029.659286 Eh
Sum of electronic and thermal Energies -1029.638268 Eh
Sum of electronic and thermal Enthalpies -1029.637324 Eh
Sum of electronic and thermal Free Energies -1029.710901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9747 -3.6044 1.9631 5.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7772 -143.1351 -143.3267 -12.6817 -15.0511 -1.0453

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