GENERAL INFO

Title: 000056750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 35 N 3 O 3
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: -1133.39859361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7681 6.6465 6.3724 9.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2229 -158.9586 -162.0171 2.7222 -8.6975 -13.1956

JOB |

Energies

Energy Value Units
SCF Done: -1133.39853803 Eh
Zero-point correction 0.518573 Eh
Thermal correction to Energy 0.549074 Eh
Thermal correction to Enthalpy 0.550018 Eh
Thermal correction to Gibbs Free Energy 0.452960 Eh
Sum of electronic and zero-point Energies -1132.879965 Eh
Sum of electronic and thermal Energies -1132.849464 Eh
Sum of electronic and thermal Enthalpies -1132.848520 Eh
Sum of electronic and thermal Free Energies -1132.945578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7003 8.9142 3.5325 9.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1793 -162.7245 -156.0725 -13.0327 -10.6365 -7.3625

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