GENERAL INFO

Title: 000125720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65848
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: -1105.27968601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9930 2.9418 -0.1233 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6818 -134.8731 -165.1484 -12.3678 -2.1378 -3.2767

JOB |

Energies

Energy Value Units
SCF Done: -1105.27964169 Eh
Zero-point correction 0.385688 Eh
Thermal correction to Energy 0.406757 Eh
Thermal correction to Enthalpy 0.407701 Eh
Thermal correction to Gibbs Free Energy 0.334655 Eh
Sum of electronic and zero-point Energies -1104.893954 Eh
Sum of electronic and thermal Energies -1104.872884 Eh
Sum of electronic and thermal Enthalpies -1104.871940 Eh
Sum of electronic and thermal Free Energies -1104.944987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0387 2.8770 -0.1572 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3976 -134.9347 -165.1209 -12.4726 -2.6693 -2.9282

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