GENERAL INFO

Title: 000178060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -1202.66146956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1303 2.1161 1.2876 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6812 -141.2525 -155.7581 -4.9313 -18.0461 -9.1203

JOB |

Energies

Energy Value Units
SCF Done: -1202.66147016 Eh
Zero-point correction 0.419493 Eh
Thermal correction to Energy 0.444763 Eh
Thermal correction to Enthalpy 0.445707 Eh
Thermal correction to Gibbs Free Energy 0.359323 Eh
Sum of electronic and zero-point Energies -1202.241977 Eh
Sum of electronic and thermal Energies -1202.216707 Eh
Sum of electronic and thermal Enthalpies -1202.215763 Eh
Sum of electronic and thermal Free Energies -1202.302147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1724 1.6021 1.7958 4.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6322 -137.3085 -159.0314 1.2141 -18.2275 -3.0721

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