GENERAL INFO

Title: 000004637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1094.40914234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3009 -3.3866 -1.0992 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9146 -138.6275 -138.1782 8.0418 7.6640 -7.7567

JOB |

Energies

Energy Value Units
SCF Done: -1094.40911133 Eh
Zero-point correction 0.430943 Eh
Thermal correction to Energy 0.453698 Eh
Thermal correction to Enthalpy 0.454642 Eh
Thermal correction to Gibbs Free Energy 0.382014 Eh
Sum of electronic and zero-point Energies -1093.978168 Eh
Sum of electronic and thermal Energies -1093.955414 Eh
Sum of electronic and thermal Enthalpies -1093.954470 Eh
Sum of electronic and thermal Free Energies -1094.027098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 -3.3919 1.1201 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8069 -139.2524 -138.4159 -8.0790 7.3096 8.1853

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