GENERAL INFO

Title: 000005024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.713876805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 1.1769 -0.4387 1.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4709 -118.8186 -134.1962 -4.9860 0.1032 -0.8404

JOB |

Energies

Energy Value Units
SCF Done: -941.713904619 Eh
Zero-point correction 0.375608 Eh
Thermal correction to Energy 0.396618 Eh
Thermal correction to Enthalpy 0.397562 Eh
Thermal correction to Gibbs Free Energy 0.325690 Eh
Sum of electronic and zero-point Energies -941.338296 Eh
Sum of electronic and thermal Energies -941.317286 Eh
Sum of electronic and thermal Enthalpies -941.316342 Eh
Sum of electronic and thermal Free Energies -941.388215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4731 -1.2304 0.4066 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7399 -119.7434 -134.2349 5.0774 0.0734 -0.3256

Report data Creative Commons License
This HTML file Creative Commons License