GENERAL INFO

Title: 000114421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94139
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: -866.590624779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0625 -0.7436 -1.6562 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3677 -118.3378 -120.7052 -5.7447 6.2650 -2.0389

JOB |

Energies

Energy Value Units
SCF Done: -866.590649782 Eh
Zero-point correction 0.370877 Eh
Thermal correction to Energy 0.390864 Eh
Thermal correction to Enthalpy 0.391808 Eh
Thermal correction to Gibbs Free Energy 0.320157 Eh
Sum of electronic and zero-point Energies -866.219772 Eh
Sum of electronic and thermal Energies -866.199786 Eh
Sum of electronic and thermal Enthalpies -866.198842 Eh
Sum of electronic and thermal Free Energies -866.270492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 -0.8204 -1.6672 2.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1461 -117.1694 -120.7576 -5.7477 5.6582 -2.6209

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