GENERAL INFO

Title: 000224540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32N2O2
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: -1001.80985255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9670 0.1035 0.4942 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1755 -138.4435 -142.3145 15.4712 4.7155 -0.5987

JOB |

Energies

Energy Value Units
SCF Done: -1001.80981990 Eh
Zero-point correction 0.479812 Eh
Thermal correction to Energy 0.504846 Eh
Thermal correction to Enthalpy 0.505790 Eh
Thermal correction to Gibbs Free Energy 0.425234 Eh
Sum of electronic and zero-point Energies -1001.330007 Eh
Sum of electronic and thermal Energies -1001.304974 Eh
Sum of electronic and thermal Enthalpies -1001.304030 Eh
Sum of electronic and thermal Free Energies -1001.384586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8889 -3.1150 0.3128 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0657 -152.9647 -141.2531 -3.0235 -2.8518 -0.4788

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