GENERAL INFO

Title: 000131262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75290
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: -1105.12442486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2345 3.5070 1.3212 4.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8974 -144.4125 -142.0869 3.7051 11.1221 0.8400

JOB |

Energies

Energy Value Units
SCF Done: -1105.12440905 Eh
Zero-point correction 0.379623 Eh
Thermal correction to Energy 0.402540 Eh
Thermal correction to Enthalpy 0.403484 Eh
Thermal correction to Gibbs Free Energy 0.323205 Eh
Sum of electronic and zero-point Energies -1104.744787 Eh
Sum of electronic and thermal Energies -1104.721869 Eh
Sum of electronic and thermal Enthalpies -1104.720925 Eh
Sum of electronic and thermal Free Energies -1104.801204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3972 -3.4388 -1.2112 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4741 -143.7984 -141.3262 -2.1753 -9.9827 1.7200

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