GENERAL INFO

Title: 000144198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -565.532214715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1336 -0.8860 0.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5242 -90.1467 -92.8276 0.0000 0.0000 -0.7958

JOB |

Energies

Energy Value Units
SCF Done: -565.532225040 Eh
Zero-point correction 0.375832 Eh
Thermal correction to Energy 0.392820 Eh
Thermal correction to Enthalpy 0.393764 Eh
Thermal correction to Gibbs Free Energy 0.333467 Eh
Sum of electronic and zero-point Energies -565.156393 Eh
Sum of electronic and thermal Energies -565.139405 Eh
Sum of electronic and thermal Enthalpies -565.138461 Eh
Sum of electronic and thermal Free Energies -565.198758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1386 -0.8853 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5242 -90.1426 -92.8074 0.0000 0.0000 0.7678

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