GENERAL INFO

Title: 000090731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -789.315211745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 3.6811 -1.1959 4.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9955 -102.1720 -109.0853 4.6708 0.8436 3.3558

JOB |

Energies

Energy Value Units
SCF Done: -789.315048506 Eh
Zero-point correction 0.338780 Eh
Thermal correction to Energy 0.356576 Eh
Thermal correction to Enthalpy 0.357520 Eh
Thermal correction to Gibbs Free Energy 0.292889 Eh
Sum of electronic and zero-point Energies -788.976269 Eh
Sum of electronic and thermal Energies -788.958473 Eh
Sum of electronic and thermal Enthalpies -788.957529 Eh
Sum of electronic and thermal Free Energies -789.022159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 3.7703 -1.4493 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4052 -101.4513 -109.6313 3.1175 -0.0286 3.2392

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