GENERAL INFO

Title: 000123640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 N 1 O 2
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: -950.142483601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 -0.7160 0.3175 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5075 -143.3880 -142.4913 5.5574 -7.7125 5.7569

JOB |

Energies

Energy Value Units
SCF Done: -950.142490345 Eh
Zero-point correction 0.529912 Eh
Thermal correction to Energy 0.557594 Eh
Thermal correction to Enthalpy 0.558538 Eh
Thermal correction to Gibbs Free Energy 0.463525 Eh
Sum of electronic and zero-point Energies -949.612578 Eh
Sum of electronic and thermal Energies -949.584897 Eh
Sum of electronic and thermal Enthalpies -949.583952 Eh
Sum of electronic and thermal Free Energies -949.678965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1893 0.7020 -0.3443 0.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3376 -142.9626 -143.0001 -5.2386 7.8777 5.8290

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