GENERAL INFO

Title: 000200260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -975.950958784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0027 0.1902 -0.6748 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3078 -129.1141 -137.1736 9.4047 -1.9783 1.7403

JOB |

Energies

Energy Value Units
SCF Done: -975.950936016 Eh
Zero-point correction 0.381717 Eh
Thermal correction to Energy 0.403540 Eh
Thermal correction to Enthalpy 0.404484 Eh
Thermal correction to Gibbs Free Energy 0.326915 Eh
Sum of electronic and zero-point Energies -975.569219 Eh
Sum of electronic and thermal Energies -975.547396 Eh
Sum of electronic and thermal Enthalpies -975.546452 Eh
Sum of electronic and thermal Free Energies -975.624021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 0.8928 0.7374 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6023 -128.9291 -137.6381 9.0383 0.3984 -2.1663

Report data Creative Commons License
This HTML file Creative Commons License