GENERAL INFO

Title: 000022397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62869
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: -1095.64110555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 -0.8790 -1.2909 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1191 -132.6431 -147.6167 10.8268 0.1907 -4.2347

JOB |

Energies

Energy Value Units
SCF Done: -1095.64105989 Eh
Zero-point correction 0.448020 Eh
Thermal correction to Energy 0.474418 Eh
Thermal correction to Enthalpy 0.475362 Eh
Thermal correction to Gibbs Free Energy 0.385359 Eh
Sum of electronic and zero-point Energies -1095.193040 Eh
Sum of electronic and thermal Energies -1095.166642 Eh
Sum of electronic and thermal Enthalpies -1095.165698 Eh
Sum of electronic and thermal Free Energies -1095.255701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5528 -0.6139 1.3018 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9714 -129.5859 -148.5475 -10.4409 2.1495 2.6854

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