GENERAL INFO

Title: 000247872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150955
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: -560.742188572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 0.3222 1.2304 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6427 -89.5771 -82.1988 0.7757 1.0111 0.0726

JOB |

Energies

Energy Value Units
SCF Done: -560.742160049 Eh
Zero-point correction 0.285224 Eh
Thermal correction to Energy 0.300151 Eh
Thermal correction to Enthalpy 0.301095 Eh
Thermal correction to Gibbs Free Energy 0.241421 Eh
Sum of electronic and zero-point Energies -560.456936 Eh
Sum of electronic and thermal Energies -560.442009 Eh
Sum of electronic and thermal Enthalpies -560.441065 Eh
Sum of electronic and thermal Free Energies -560.500739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 -1.2322 0.1549 1.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3923 -82.1605 -89.5562 -0.9367 0.1183 1.0031

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