GENERAL INFO

Title: 000234368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.502460998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 -0.1293 0.7124 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5252 -96.6945 -95.2926 0.2511 -3.9869 0.2954

JOB |

Energies

Energy Value Units
SCF Done: -603.502433202 Eh
Zero-point correction 0.378420 Eh
Thermal correction to Energy 0.397574 Eh
Thermal correction to Enthalpy 0.398518 Eh
Thermal correction to Gibbs Free Energy 0.328658 Eh
Sum of electronic and zero-point Energies -603.124013 Eh
Sum of electronic and thermal Energies -603.104860 Eh
Sum of electronic and thermal Enthalpies -603.103915 Eh
Sum of electronic and thermal Free Energies -603.173775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 -0.2313 -0.7044 0.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3909 -96.7135 -95.2799 0.4069 -3.8093 -0.5522

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