GENERAL INFO

Title: 000227423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N
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: -525.042300624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6993 -0.7860 -0.2876 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4791 -83.6684 -82.1384 1.9332 2.0949 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -525.042204568 Eh
Zero-point correction 0.327842 Eh
Thermal correction to Energy 0.342642 Eh
Thermal correction to Enthalpy 0.343586 Eh
Thermal correction to Gibbs Free Energy 0.284597 Eh
Sum of electronic and zero-point Energies -524.714362 Eh
Sum of electronic and thermal Energies -524.699562 Eh
Sum of electronic and thermal Enthalpies -524.698618 Eh
Sum of electronic and thermal Free Energies -524.757607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7030 0.7108 0.4358 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5301 -83.6183 -82.2289 -1.5243 -2.4697 -0.2810

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