GENERAL INFO

Title: 000234364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135955
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: -525.000380242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2626 0.1400 0.6593 0.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4012 -82.5186 -83.6871 -0.7944 -2.4568 -0.3833

JOB |

Energies

Energy Value Units
SCF Done: -525.000339082 Eh
Zero-point correction 0.322115 Eh
Thermal correction to Energy 0.338875 Eh
Thermal correction to Enthalpy 0.339820 Eh
Thermal correction to Gibbs Free Energy 0.276105 Eh
Sum of electronic and zero-point Energies -524.678224 Eh
Sum of electronic and thermal Energies -524.661464 Eh
Sum of electronic and thermal Enthalpies -524.660519 Eh
Sum of electronic and thermal Free Energies -524.724234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2651 0.0955 0.6661 0.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4398 -82.4076 -83.7132 -1.1329 -2.4099 -0.2600

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