GENERAL INFO

Title: 000223961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H37NO3
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: -1025.30932309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 -0.4608 2.0361 2.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2001 -137.8773 -154.7447 -5.2461 7.6627 3.0614

JOB |

Energies

Energy Value Units
SCF Done: -1025.30922674 Eh
Zero-point correction 0.531531 Eh
Thermal correction to Energy 0.560714 Eh
Thermal correction to Enthalpy 0.561658 Eh
Thermal correction to Gibbs Free Energy 0.468482 Eh
Sum of electronic and zero-point Energies -1024.777695 Eh
Sum of electronic and thermal Energies -1024.748513 Eh
Sum of electronic and thermal Enthalpies -1024.747568 Eh
Sum of electronic and thermal Free Energies -1024.840745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7996 -0.2949 -1.9417 2.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3196 -139.8863 -156.9684 3.0705 2.7673 -4.8465

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