GENERAL INFO

Title: 000208934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 3
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: -1126.24812678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0953 -5.4477 -1.9971 7.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9159 -148.2209 -157.0633 -9.7648 -6.0452 -9.6419

JOB |

Energies

Energy Value Units
SCF Done: -1126.24816839 Eh
Zero-point correction 0.393297 Eh
Thermal correction to Energy 0.415244 Eh
Thermal correction to Enthalpy 0.416188 Eh
Thermal correction to Gibbs Free Energy 0.339893 Eh
Sum of electronic and zero-point Energies -1125.854872 Eh
Sum of electronic and thermal Energies -1125.832924 Eh
Sum of electronic and thermal Enthalpies -1125.831980 Eh
Sum of electronic and thermal Free Energies -1125.908275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3537 -6.4409 2.6260 7.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9378 -151.4243 -159.0056 5.9462 -6.6522 9.6112

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