GENERAL INFO

Title: 000049078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29956
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: -866.856434673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 1.1669 2.5513 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4695 -118.4400 -122.1990 -9.6152 -0.8195 -2.3163

JOB |

Energies

Energy Value Units
SCF Done: -866.856366983 Eh
Zero-point correction 0.386872 Eh
Thermal correction to Energy 0.406273 Eh
Thermal correction to Enthalpy 0.407217 Eh
Thermal correction to Gibbs Free Energy 0.337298 Eh
Sum of electronic and zero-point Energies -866.469495 Eh
Sum of electronic and thermal Energies -866.450094 Eh
Sum of electronic and thermal Enthalpies -866.449150 Eh
Sum of electronic and thermal Free Energies -866.519069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 -0.7957 -2.7098 2.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3668 -118.1899 -123.0184 9.3503 2.4413 -1.9404

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