GENERAL INFO

Title: 000039495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 1
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: -975.916434112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4657 1.0882 -3.2175 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1464 -125.8656 -139.0420 13.5318 -15.1087 10.7372

JOB |

Energies

Energy Value Units
SCF Done: -975.916438903 Eh
Zero-point correction 0.381586 Eh
Thermal correction to Energy 0.403395 Eh
Thermal correction to Enthalpy 0.404340 Eh
Thermal correction to Gibbs Free Energy 0.326248 Eh
Sum of electronic and zero-point Energies -975.534853 Eh
Sum of electronic and thermal Energies -975.513043 Eh
Sum of electronic and thermal Enthalpies -975.512099 Eh
Sum of electronic and thermal Free Energies -975.590191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4982 1.1875 3.1570 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3884 -126.6191 -138.1138 -14.2673 -14.6983 -10.7710

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