GENERAL INFO

Title: 000044710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -792.870776631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 0.6987 1.3847 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9905 -116.2190 -117.5312 -3.3209 3.1653 -0.9317

JOB |

Energies

Energy Value Units
SCF Done: -792.870765596 Eh
Zero-point correction 0.403562 Eh
Thermal correction to Energy 0.424058 Eh
Thermal correction to Enthalpy 0.425002 Eh
Thermal correction to Gibbs Free Energy 0.354947 Eh
Sum of electronic and zero-point Energies -792.467204 Eh
Sum of electronic and thermal Energies -792.446708 Eh
Sum of electronic and thermal Enthalpies -792.445764 Eh
Sum of electronic and thermal Free Energies -792.515819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5207 -0.6873 -1.3768 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7073 -116.1700 -117.7538 3.2623 -2.8319 -0.7990

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