GENERAL INFO

Title: 000240973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N
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: -560.742463902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3249 -0.2620 0.7572 0.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4453 -82.9624 -84.8278 -3.4917 0.3785 -2.1865

JOB |

Energies

Energy Value Units
SCF Done: -560.742419705 Eh
Zero-point correction 0.289910 Eh
Thermal correction to Energy 0.303076 Eh
Thermal correction to Enthalpy 0.304020 Eh
Thermal correction to Gibbs Free Energy 0.249271 Eh
Sum of electronic and zero-point Energies -560.452510 Eh
Sum of electronic and thermal Energies -560.439344 Eh
Sum of electronic and thermal Enthalpies -560.438400 Eh
Sum of electronic and thermal Free Energies -560.493149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3488 0.1179 0.7822 0.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3934 -83.9003 -84.0735 -3.4273 -0.8978 2.2783

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