GENERAL INFO

Title: 000020829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15027
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: -1001.87744637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6350 -4.6565 0.6042 4.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9021 -138.0216 -141.8439 18.9761 9.9307 5.0817

JOB |

Energies

Energy Value Units
SCF Done: -1001.87745652 Eh
Zero-point correction 0.478754 Eh
Thermal correction to Energy 0.505904 Eh
Thermal correction to Enthalpy 0.506848 Eh
Thermal correction to Gibbs Free Energy 0.419018 Eh
Sum of electronic and zero-point Energies -1001.398702 Eh
Sum of electronic and thermal Energies -1001.371553 Eh
Sum of electronic and thermal Enthalpies -1001.370608 Eh
Sum of electronic and thermal Free Energies -1001.458438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5343 -4.6939 0.3637 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6590 -139.4630 -141.8540 19.1892 10.4830 4.0291

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