GENERAL INFO

Title: 000087232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 N 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: -723.711553545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 -0.0366 0.8133 0.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2226 -117.8104 -119.5294 0.2247 6.9704 -1.2904

JOB |

Energies

Energy Value Units
SCF Done: -723.711400600 Eh
Zero-point correction 0.507448 Eh
Thermal correction to Energy 0.530990 Eh
Thermal correction to Enthalpy 0.531934 Eh
Thermal correction to Gibbs Free Energy 0.451001 Eh
Sum of electronic and zero-point Energies -723.203953 Eh
Sum of electronic and thermal Energies -723.180411 Eh
Sum of electronic and thermal Enthalpies -723.179467 Eh
Sum of electronic and thermal Free Energies -723.260399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0722 -0.1509 0.8002 0.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2473 -118.4857 -118.8615 1.8202 -6.7320 1.5544

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