GENERAL INFO

Title: 000121292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -566.707997043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0797 0.0530 -0.8091 0.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2077 -91.5829 -93.5510 0.7032 -4.7746 1.1925

JOB |

Energies

Energy Value Units
SCF Done: -566.707966069 Eh
Zero-point correction 0.396670 Eh
Thermal correction to Energy 0.416136 Eh
Thermal correction to Enthalpy 0.417080 Eh
Thermal correction to Gibbs Free Energy 0.346264 Eh
Sum of electronic and zero-point Energies -566.311296 Eh
Sum of electronic and thermal Energies -566.291830 Eh
Sum of electronic and thermal Enthalpies -566.290886 Eh
Sum of electronic and thermal Free Energies -566.361702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 -0.1339 0.7996 0.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1892 -91.8437 -93.3345 -1.1751 4.6791 1.3782

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