GENERAL INFO

Title: 000208804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1127.43414373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8889 -0.0662 0.0508 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1288 -130.6796 -149.1150 -1.4748 -6.0449 -0.5100

JOB |

Energies

Energy Value Units
SCF Done: -1127.43414035 Eh
Zero-point correction 0.413387 Eh
Thermal correction to Energy 0.437672 Eh
Thermal correction to Enthalpy 0.438616 Eh
Thermal correction to Gibbs Free Energy 0.354936 Eh
Sum of electronic and zero-point Energies -1127.020753 Eh
Sum of electronic and thermal Energies -1126.996468 Eh
Sum of electronic and thermal Enthalpies -1126.995524 Eh
Sum of electronic and thermal Free Energies -1127.079205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8849 -0.1650 0.0550 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3962 -130.8022 -149.1076 -2.2585 -5.5051 -0.8529

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