GENERAL INFO

Title: 000149192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1030.09516939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9879 1.0136 -3.8833 7.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6991 -126.8872 -149.8518 11.9214 -8.9564 3.2173

JOB |

Energies

Energy Value Units
SCF Done: -1030.09515588 Eh
Zero-point correction 0.375597 Eh
Thermal correction to Energy 0.397716 Eh
Thermal correction to Enthalpy 0.398660 Eh
Thermal correction to Gibbs Free Energy 0.323844 Eh
Sum of electronic and zero-point Energies -1029.719558 Eh
Sum of electronic and thermal Energies -1029.697440 Eh
Sum of electronic and thermal Enthalpies -1029.696496 Eh
Sum of electronic and thermal Free Energies -1029.771312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9118 2.0938 3.5522 7.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8834 -130.3204 -149.0408 -10.6650 -7.5195 -6.6600

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