GENERAL INFO

Title: 000055901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1075.80388332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 -4.7960 0.8569 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5308 -144.0453 -147.9770 -1.4378 -2.0962 -3.1275

JOB |

Energies

Energy Value Units
SCF Done: -1075.80389549 Eh
Zero-point correction 0.461716 Eh
Thermal correction to Energy 0.487923 Eh
Thermal correction to Enthalpy 0.488867 Eh
Thermal correction to Gibbs Free Energy 0.402994 Eh
Sum of electronic and zero-point Energies -1075.342179 Eh
Sum of electronic and thermal Energies -1075.315972 Eh
Sum of electronic and thermal Enthalpies -1075.315028 Eh
Sum of electronic and thermal Free Energies -1075.400902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8036 -4.6683 -1.3908 4.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5140 -145.5123 -147.0303 1.8816 -1.2892 3.9530

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