GENERAL INFO

Title: 000037909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.004037081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0116 -4.4203 -0.5244 17.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1018 -94.8414 -110.9099 -8.9999 -7.7218 -0.3812

JOB |

Energies

Energy Value Units
SCF Done: -798.004015934 Eh
Zero-point correction 0.503589 Eh
Thermal correction to Energy 0.529162 Eh
Thermal correction to Enthalpy 0.530106 Eh
Thermal correction to Gibbs Free Energy 0.444513 Eh
Sum of electronic and zero-point Energies -797.500427 Eh
Sum of electronic and thermal Energies -797.474854 Eh
Sum of electronic and thermal Enthalpies -797.473910 Eh
Sum of electronic and thermal Free Energies -797.559503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1936 -4.6240 0.4052 17.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5507 -94.7207 -110.9263 10.0606 -7.3790 0.4711

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