GENERAL INFO

Title: 000002897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -526.270009492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7632 0.8843 0.5618 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0793 -87.3087 -84.4998 0.2360 0.8730 -3.1649

JOB |

Energies

Energy Value Units
SCF Done: -526.270011469 Eh
Zero-point correction 0.352431 Eh
Thermal correction to Energy 0.366970 Eh
Thermal correction to Enthalpy 0.367915 Eh
Thermal correction to Gibbs Free Energy 0.312543 Eh
Sum of electronic and zero-point Energies -525.917580 Eh
Sum of electronic and thermal Energies -525.903041 Eh
Sum of electronic and thermal Enthalpies -525.902097 Eh
Sum of electronic and thermal Free Energies -525.957468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7508 0.8978 0.5573 1.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1006 -87.3125 -84.5057 0.3459 0.8896 -3.1549

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