GENERAL INFO

Title: 000210878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O4
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: -1147.37814352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 2.3510 1.1659 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5915 -125.7332 -118.9244 0.0446 -0.1012 -9.0949

JOB |

Energies

Energy Value Units
SCF Done: -1147.37805682 Eh
Zero-point correction 0.397222 Eh
Thermal correction to Energy 0.423440 Eh
Thermal correction to Enthalpy 0.424384 Eh
Thermal correction to Gibbs Free Energy 0.338185 Eh
Sum of electronic and zero-point Energies -1146.980835 Eh
Sum of electronic and thermal Energies -1146.954617 Eh
Sum of electronic and thermal Enthalpies -1146.953672 Eh
Sum of electronic and thermal Free Energies -1147.039872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 1.5449 2.1197 2.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5938 -116.2413 -126.7219 0.0270 0.0776 -7.1890

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