GENERAL INFO

Title: 000029279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 3
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: -1127.38689284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7378 3.2796 -0.6051 8.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2816 -144.3079 -150.0057 21.8091 9.8249 -1.9966

JOB |

Energies

Energy Value Units
SCF Done: -1127.38681601 Eh
Zero-point correction 0.412244 Eh
Thermal correction to Energy 0.436458 Eh
Thermal correction to Enthalpy 0.437402 Eh
Thermal correction to Gibbs Free Energy 0.354800 Eh
Sum of electronic and zero-point Energies -1126.974572 Eh
Sum of electronic and thermal Energies -1126.950358 Eh
Sum of electronic and thermal Enthalpies -1126.949414 Eh
Sum of electronic and thermal Free Energies -1127.032016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4800 3.8265 0.6371 8.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5685 -147.6406 -149.9966 -24.6538 9.0842 2.5172

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