GENERAL INFO

Title: 000201145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119722
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: -866.589227324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6359 0.5545 0.2286 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0385 -116.6628 -119.3951 5.2007 -0.5289 2.5471

JOB |

Energies

Energy Value Units
SCF Done: -866.589242339 Eh
Zero-point correction 0.373972 Eh
Thermal correction to Energy 0.392939 Eh
Thermal correction to Enthalpy 0.393883 Eh
Thermal correction to Gibbs Free Energy 0.322637 Eh
Sum of electronic and zero-point Energies -866.215270 Eh
Sum of electronic and thermal Energies -866.196303 Eh
Sum of electronic and thermal Enthalpies -866.195359 Eh
Sum of electronic and thermal Free Energies -866.266606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6408 0.5560 -0.1855 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4298 -116.4941 -119.5494 -4.9439 -1.1117 -2.5701

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