GENERAL INFO

Title: 000072523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 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: -722.536464505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8327 -0.0419 0.4767 0.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7707 -115.0840 -118.3993 -0.2516 -4.8453 -1.1850

JOB |

Energies

Energy Value Units
SCF Done: -722.536398008 Eh
Zero-point correction 0.488702 Eh
Thermal correction to Energy 0.511624 Eh
Thermal correction to Enthalpy 0.512568 Eh
Thermal correction to Gibbs Free Energy 0.430132 Eh
Sum of electronic and zero-point Energies -722.047696 Eh
Sum of electronic and thermal Energies -722.024774 Eh
Sum of electronic and thermal Enthalpies -722.023830 Eh
Sum of electronic and thermal Free Energies -722.106266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 -0.0359 0.4758 0.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9493 -115.5694 -117.9092 -1.0173 4.7853 1.6458

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