GENERAL INFO

Title: 000050800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 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: -1001.85741836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9058 4.0839 0.2943 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0379 -137.6900 -141.9855 19.8355 -12.7064 -2.9545

JOB |

Energies

Energy Value Units
SCF Done: -1001.85739048 Eh
Zero-point correction 0.478008 Eh
Thermal correction to Energy 0.505057 Eh
Thermal correction to Enthalpy 0.506002 Eh
Thermal correction to Gibbs Free Energy 0.417492 Eh
Sum of electronic and zero-point Energies -1001.379383 Eh
Sum of electronic and thermal Energies -1001.352333 Eh
Sum of electronic and thermal Enthalpies -1001.351389 Eh
Sum of electronic and thermal Free Energies -1001.439899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9620 -3.9891 0.7215 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1771 -137.7513 -142.4600 21.6274 10.4965 2.3825

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