GENERAL INFO

Title: 000065650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38376
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: -750.058673943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 0.4458 -0.8073 0.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8559 -100.3767 -105.8552 1.8436 0.5952 -6.2195

JOB |

Energies

Energy Value Units
SCF Done: -750.058583498 Eh
Zero-point correction 0.312893 Eh
Thermal correction to Energy 0.328490 Eh
Thermal correction to Enthalpy 0.329434 Eh
Thermal correction to Gibbs Free Energy 0.267976 Eh
Sum of electronic and zero-point Energies -749.745690 Eh
Sum of electronic and thermal Energies -749.730093 Eh
Sum of electronic and thermal Enthalpies -749.729149 Eh
Sum of electronic and thermal Free Energies -749.790607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0487 -0.8339 0.3956 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9631 -96.3506 -109.8178 -0.7147 -1.6461 0.6271

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