GENERAL INFO

Title: 000040286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25770
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: -1075.77767152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1360 1.3137 -1.2312 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4017 -130.5501 -147.9424 1.8416 -1.5360 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -1075.77763334 Eh
Zero-point correction 0.463807 Eh
Thermal correction to Energy 0.488477 Eh
Thermal correction to Enthalpy 0.489421 Eh
Thermal correction to Gibbs Free Energy 0.407065 Eh
Sum of electronic and zero-point Energies -1075.313826 Eh
Sum of electronic and thermal Energies -1075.289157 Eh
Sum of electronic and thermal Enthalpies -1075.288212 Eh
Sum of electronic and thermal Free Energies -1075.370568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2101 -1.1793 1.1746 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9852 -130.6137 -147.8650 -2.3325 1.3541 0.6216

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