GENERAL INFO

Title: 000126855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 3
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: -1180.35293532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9185 -0.2352 0.3379 1.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8256 -136.2625 -154.3290 1.5823 -6.6991 8.3045

JOB |

Energies

Energy Value Units
SCF Done: -1180.35292716 Eh
Zero-point correction 0.382455 Eh
Thermal correction to Energy 0.406540 Eh
Thermal correction to Enthalpy 0.407485 Eh
Thermal correction to Gibbs Free Energy 0.326173 Eh
Sum of electronic and zero-point Energies -1179.970472 Eh
Sum of electronic and thermal Energies -1179.946387 Eh
Sum of electronic and thermal Enthalpies -1179.945443 Eh
Sum of electronic and thermal Free Energies -1180.026754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9313 -0.1534 0.3082 1.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6448 -133.1339 -158.1880 -0.9164 -4.9478 -1.1678

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