GENERAL INFO

Title: 000176882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.560918257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3407 -0.5185 -0.6972 0.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5287 -119.9848 -119.9343 4.7437 -0.2688 0.7527

JOB |

Energies

Energy Value Units
SCF Done: -866.560966124 Eh
Zero-point correction 0.369531 Eh
Thermal correction to Energy 0.390570 Eh
Thermal correction to Enthalpy 0.391514 Eh
Thermal correction to Gibbs Free Energy 0.317119 Eh
Sum of electronic and zero-point Energies -866.191435 Eh
Sum of electronic and thermal Energies -866.170396 Eh
Sum of electronic and thermal Enthalpies -866.169452 Eh
Sum of electronic and thermal Free Energies -866.243847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3273 -0.5449 -0.6830 0.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8454 -119.6212 -119.9296 4.6334 -0.2542 0.6573

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