GENERAL INFO

Title: 000192491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114588
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: -1104.00606304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7903 -6.2604 -0.4203 8.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0108 -156.8610 -141.8023 -30.0823 -3.3959 -4.4143

JOB |

Energies

Energy Value Units
SCF Done: -1104.00601491 Eh
Zero-point correction 0.356140 Eh
Thermal correction to Energy 0.379132 Eh
Thermal correction to Enthalpy 0.380076 Eh
Thermal correction to Gibbs Free Energy 0.300103 Eh
Sum of electronic and zero-point Energies -1103.649875 Eh
Sum of electronic and thermal Energies -1103.626883 Eh
Sum of electronic and thermal Enthalpies -1103.625938 Eh
Sum of electronic and thermal Free Energies -1103.705912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2183 1.2804 4.3768 8.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7394 -138.6304 -146.9644 -13.6131 -24.8630 0.3367

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