GENERAL INFO

Title: 000254177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157609
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: -560.761163427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 0.4340 -0.4963 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5180 -79.4321 -90.1939 -0.9679 0.2593 -1.0562

JOB |

Energies

Energy Value Units
SCF Done: -560.761172329 Eh
Zero-point correction 0.287610 Eh
Thermal correction to Energy 0.301752 Eh
Thermal correction to Enthalpy 0.302696 Eh
Thermal correction to Gibbs Free Energy 0.248339 Eh
Sum of electronic and zero-point Energies -560.473562 Eh
Sum of electronic and thermal Energies -560.459421 Eh
Sum of electronic and thermal Enthalpies -560.458476 Eh
Sum of electronic and thermal Free Energies -560.512833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9525 -0.4050 -0.4961 2.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1574 -79.4658 -90.1506 -1.0078 -0.1866 1.2604

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