GENERAL INFO

Title: 000184847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1073.30949744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0547 -1.2539 0.6927 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8632 -137.8335 -139.9606 6.1993 -3.2775 3.5266

JOB |

Energies

Energy Value Units
SCF Done: -1073.30956079 Eh
Zero-point correction 0.420219 Eh
Thermal correction to Energy 0.442920 Eh
Thermal correction to Enthalpy 0.443864 Eh
Thermal correction to Gibbs Free Energy 0.368744 Eh
Sum of electronic and zero-point Energies -1072.889342 Eh
Sum of electronic and thermal Energies -1072.866641 Eh
Sum of electronic and thermal Enthalpies -1072.865697 Eh
Sum of electronic and thermal Free Energies -1072.940817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 -1.2731 -0.6548 1.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6356 -138.2526 -139.7288 -6.1492 -3.0084 -3.6164

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