GENERAL INFO

Title: 000040373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.232189010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1713 0.0634 -0.5795 0.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4160 -114.8853 -111.9176 0.4902 0.0236 -2.7993

JOB |

Energies

Energy Value Units
SCF Done: -863.232077137 Eh
Zero-point correction 0.318469 Eh
Thermal correction to Energy 0.336911 Eh
Thermal correction to Enthalpy 0.337855 Eh
Thermal correction to Gibbs Free Energy 0.269370 Eh
Sum of electronic and zero-point Energies -862.913608 Eh
Sum of electronic and thermal Energies -862.895167 Eh
Sum of electronic and thermal Enthalpies -862.894222 Eh
Sum of electronic and thermal Free Energies -862.962707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 -0.1622 0.5812 0.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4011 -110.9350 -111.8967 -3.2286 -1.9527 -1.8774

Report data Creative Commons License
This HTML file Creative Commons License