GENERAL INFO

Title: 000273920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.377009858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 -1.5339 -0.0557 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7657 -130.1577 -137.4200 -1.2393 -2.1999 1.0106

JOB |

Energies

Energy Value Units
SCF Done: -945.376995601 Eh
Zero-point correction 0.441327 Eh
Thermal correction to Energy 0.465422 Eh
Thermal correction to Enthalpy 0.466366 Eh
Thermal correction to Gibbs Free Energy 0.385342 Eh
Sum of electronic and zero-point Energies -944.935668 Eh
Sum of electronic and thermal Energies -944.911574 Eh
Sum of electronic and thermal Enthalpies -944.910630 Eh
Sum of electronic and thermal Free Energies -944.991654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 1.3748 0.6740 1.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6901 -130.8363 -136.7352 -1.9537 -0.0419 2.6308

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