GENERAL INFO

Title: 000222609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
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: -942.928942214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4329 -0.7495 0.8307 1.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0482 -124.1063 -129.6612 4.8047 2.3395 -1.4641

JOB |

Energies

Energy Value Units
SCF Done: -942.928809568 Eh
Zero-point correction 0.399179 Eh
Thermal correction to Energy 0.419756 Eh
Thermal correction to Enthalpy 0.420700 Eh
Thermal correction to Gibbs Free Energy 0.345333 Eh
Sum of electronic and zero-point Energies -942.529630 Eh
Sum of electronic and thermal Energies -942.509053 Eh
Sum of electronic and thermal Enthalpies -942.508109 Eh
Sum of electronic and thermal Free Energies -942.583477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 0.8648 -0.6378 1.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3735 -124.8602 -130.8106 -3.5934 -3.1029 -0.6410

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