GENERAL INFO

Title: 000281670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO3
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: -1018.06222831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9654 0.8510 2.5230 3.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3118 -126.9803 -150.1873 -16.0687 9.6692 7.3110

JOB |

Energies

Energy Value Units
SCF Done: -1018.06226742 Eh
Zero-point correction 0.401303 Eh
Thermal correction to Energy 0.423989 Eh
Thermal correction to Enthalpy 0.424933 Eh
Thermal correction to Gibbs Free Energy 0.349238 Eh
Sum of electronic and zero-point Energies -1017.660964 Eh
Sum of electronic and thermal Energies -1017.638278 Eh
Sum of electronic and thermal Enthalpies -1017.637334 Eh
Sum of electronic and thermal Free Energies -1017.713030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3290 -1.6521 2.5407 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3706 -130.8015 -146.9277 16.9028 -5.3480 11.9746

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