GENERAL INFO

Title: 000058866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1016.89593862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4318 4.5759 -0.7261 4.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8604 -118.9575 -142.2982 -2.3991 -3.0713 -1.8948

JOB |

Energies

Energy Value Units
SCF Done: -1016.89590246 Eh
Zero-point correction 0.377707 Eh
Thermal correction to Energy 0.400472 Eh
Thermal correction to Enthalpy 0.401416 Eh
Thermal correction to Gibbs Free Energy 0.323636 Eh
Sum of electronic and zero-point Energies -1016.518195 Eh
Sum of electronic and thermal Energies -1016.495431 Eh
Sum of electronic and thermal Enthalpies -1016.494487 Eh
Sum of electronic and thermal Free Energies -1016.572266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 -4.1783 -0.3486 4.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9094 -124.0395 -142.4231 -4.1691 2.7000 1.8026

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