GENERAL INFO

Title: 000046458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.830330692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7918 -1.2257 2.1283 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2723 -109.6273 -125.6897 -12.1712 9.9386 -0.2377

JOB |

Energies

Energy Value Units
SCF Done: -866.830428246 Eh
Zero-point correction 0.385189 Eh
Thermal correction to Energy 0.406338 Eh
Thermal correction to Enthalpy 0.407282 Eh
Thermal correction to Gibbs Free Energy 0.337125 Eh
Sum of electronic and zero-point Energies -866.445239 Eh
Sum of electronic and thermal Energies -866.424091 Eh
Sum of electronic and thermal Enthalpies -866.423146 Eh
Sum of electronic and thermal Free Energies -866.493303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5965 1.9084 -1.8558 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6769 -114.0685 -124.6935 14.0990 -7.4072 3.0910

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