GENERAL INFO

Title: 000139009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -797.705531199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 2.6495 -2.7064 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5794 -124.5731 -122.4797 -22.1102 23.8420 1.5754

JOB |

Energies

Energy Value Units
SCF Done: -797.705512883 Eh
Zero-point correction 0.491158 Eh
Thermal correction to Energy 0.516830 Eh
Thermal correction to Enthalpy 0.517775 Eh
Thermal correction to Gibbs Free Energy 0.429991 Eh
Sum of electronic and zero-point Energies -797.214355 Eh
Sum of electronic and thermal Energies -797.188683 Eh
Sum of electronic and thermal Enthalpies -797.187738 Eh
Sum of electronic and thermal Free Energies -797.275522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5177 -3.2506 1.9485 3.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7898 -125.4982 -121.1399 27.7411 -17.7693 0.3816

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