GENERAL INFO

Title: 000029856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22189
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: -941.722685597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 0.4275 -0.1304 0.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5546 -130.6895 -125.8035 -0.8915 -2.6182 1.2235

JOB |

Energies

Energy Value Units
SCF Done: -941.722695093 Eh
Zero-point correction 0.375187 Eh
Thermal correction to Energy 0.396415 Eh
Thermal correction to Enthalpy 0.397359 Eh
Thermal correction to Gibbs Free Energy 0.324017 Eh
Sum of electronic and zero-point Energies -941.347508 Eh
Sum of electronic and thermal Energies -941.326280 Eh
Sum of electronic and thermal Enthalpies -941.325336 Eh
Sum of electronic and thermal Free Energies -941.398678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7068 -0.4439 -0.0149 0.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6978 -130.9151 -125.5729 0.0780 2.7704 -0.5138

Report data Creative Commons License
This HTML file Creative Commons License