GENERAL INFO

Title: 000003410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -1147.33069691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3038 -2.6242 2.6698 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6992 -130.1761 -149.0996 16.1327 -6.1746 -7.1458

JOB |

Energies

Energy Value Units
SCF Done: -1147.33065146 Eh
Zero-point correction 0.398431 Eh
Thermal correction to Energy 0.423899 Eh
Thermal correction to Enthalpy 0.424843 Eh
Thermal correction to Gibbs Free Energy 0.340335 Eh
Sum of electronic and zero-point Energies -1146.932220 Eh
Sum of electronic and thermal Energies -1146.906753 Eh
Sum of electronic and thermal Enthalpies -1146.905808 Eh
Sum of electronic and thermal Free Energies -1146.990316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7202 -1.1945 -2.6244 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0962 -155.0403 -149.2870 13.9110 7.3417 6.0709

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