GENERAL INFO

Title: 000137762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -679.679455736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 -0.7382 0.0056 0.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0153 -102.6731 -109.0424 -2.9195 0.0334 -0.0653

JOB |

Energies

Energy Value Units
SCF Done: -679.679455734 Eh
Zero-point correction 0.390069 Eh
Thermal correction to Energy 0.410095 Eh
Thermal correction to Enthalpy 0.411039 Eh
Thermal correction to Gibbs Free Energy 0.343587 Eh
Sum of electronic and zero-point Energies -679.289387 Eh
Sum of electronic and thermal Energies -679.269361 Eh
Sum of electronic and thermal Enthalpies -679.268417 Eh
Sum of electronic and thermal Free Energies -679.335869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2526 -0.7380 0.0009 0.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9918 -102.5481 -109.0431 2.8572 -0.0052 0.0033

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