GENERAL INFO

Title: 000065831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 4
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: -1095.58485776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 -2.6895 1.3874 3.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3713 -141.8468 -148.7828 1.1927 -0.5650 1.0612

JOB |

Energies

Energy Value Units
SCF Done: -1095.58480248 Eh
Zero-point correction 0.448309 Eh
Thermal correction to Energy 0.474502 Eh
Thermal correction to Enthalpy 0.475446 Eh
Thermal correction to Gibbs Free Energy 0.390186 Eh
Sum of electronic and zero-point Energies -1095.136494 Eh
Sum of electronic and thermal Energies -1095.110301 Eh
Sum of electronic and thermal Enthalpies -1095.109357 Eh
Sum of electronic and thermal Free Energies -1095.194617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9410 -3.0284 -0.7335 3.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1834 -141.9097 -148.0215 1.5971 -0.2276 -2.5580

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