GENERAL INFO

Title: 000222267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.704216375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2391 0.6301 -0.0226 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9518 -74.9587 -85.0052 -0.5493 -0.0002 -0.3752

JOB |

Energies

Energy Value Units
SCF Done: -522.704218725 Eh
Zero-point correction 0.280788 Eh
Thermal correction to Energy 0.295935 Eh
Thermal correction to Enthalpy 0.296879 Eh
Thermal correction to Gibbs Free Energy 0.236114 Eh
Sum of electronic and zero-point Energies -522.423431 Eh
Sum of electronic and thermal Energies -522.408284 Eh
Sum of electronic and thermal Enthalpies -522.407340 Eh
Sum of electronic and thermal Free Energies -522.468105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2404 0.6259 -0.0001 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8678 -74.9220 -85.0193 0.4676 -0.0348 0.0105

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