GENERAL INFO

Title: 000247844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33NO3
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: -1022.77672193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4147 0.7705 0.9434 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9684 -138.3071 -141.0890 1.3855 -4.8633 -2.5129

JOB |

Energies

Energy Value Units
SCF Done: -1022.77667011 Eh
Zero-point correction 0.491292 Eh
Thermal correction to Energy 0.515545 Eh
Thermal correction to Enthalpy 0.516489 Eh
Thermal correction to Gibbs Free Energy 0.433118 Eh
Sum of electronic and zero-point Energies -1022.285378 Eh
Sum of electronic and thermal Energies -1022.261125 Eh
Sum of electronic and thermal Enthalpies -1022.260181 Eh
Sum of electronic and thermal Free Energies -1022.343552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4341 -0.8634 -0.8497 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2015 -138.9396 -140.5701 -1.7380 4.6149 -2.9203

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