GENERAL INFO

Title: 000184064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -750.054404392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5418 -0.3785 1.6428 2.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9994 -101.0005 -101.1853 1.2113 7.1916 -4.6463

JOB |

Energies

Energy Value Units
SCF Done: -750.054339185 Eh
Zero-point correction 0.309179 Eh
Thermal correction to Energy 0.326860 Eh
Thermal correction to Enthalpy 0.327804 Eh
Thermal correction to Gibbs Free Energy 0.261713 Eh
Sum of electronic and zero-point Energies -749.745160 Eh
Sum of electronic and thermal Energies -749.727479 Eh
Sum of electronic and thermal Enthalpies -749.726535 Eh
Sum of electronic and thermal Free Energies -749.792626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6835 0.0606 -1.5435 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6338 -100.5765 -102.1947 -1.1224 8.0183 2.4911

Report data Creative Commons License
This HTML file Creative Commons License