GENERAL INFO

Title: 000185247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.554884840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7141 3.6353 -1.0369 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0119 -135.6410 -133.5647 11.5219 -6.0478 5.9695

JOB |

Energies

Energy Value Units
SCF Done: -940.554838303 Eh
Zero-point correction 0.355340 Eh
Thermal correction to Energy 0.374334 Eh
Thermal correction to Enthalpy 0.375279 Eh
Thermal correction to Gibbs Free Energy 0.304959 Eh
Sum of electronic and zero-point Energies -940.199498 Eh
Sum of electronic and thermal Energies -940.180504 Eh
Sum of electronic and thermal Enthalpies -940.179560 Eh
Sum of electronic and thermal Free Energies -940.249879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5371 -3.7416 -0.7175 3.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1254 -140.5117 -129.4209 -12.3884 0.5638 1.6708

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