GENERAL INFO

Title: 000088846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1105.20196451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9016 0.8835 -0.4216 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4355 -153.6751 -146.3929 3.2286 -2.8846 -0.2144

JOB |

Energies

Energy Value Units
SCF Done: -1105.20194594 Eh
Zero-point correction 0.378624 Eh
Thermal correction to Energy 0.402179 Eh
Thermal correction to Enthalpy 0.403124 Eh
Thermal correction to Gibbs Free Energy 0.322484 Eh
Sum of electronic and zero-point Energies -1104.823322 Eh
Sum of electronic and thermal Energies -1104.799767 Eh
Sum of electronic and thermal Enthalpies -1104.798822 Eh
Sum of electronic and thermal Free Energies -1104.879462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0259 -0.1622 -0.4402 3.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4480 -150.6815 -146.6732 7.7925 2.4319 1.1746

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