GENERAL INFO

Title: 000247873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150952
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: -560.739137805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4392 -1.4969 1.9196 2.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9661 -87.4986 -87.2675 -0.6209 0.2420 -2.0892

JOB |

Energies

Energy Value Units
SCF Done: -560.739137692 Eh
Zero-point correction 0.285330 Eh
Thermal correction to Energy 0.299992 Eh
Thermal correction to Enthalpy 0.300937 Eh
Thermal correction to Gibbs Free Energy 0.243437 Eh
Sum of electronic and zero-point Energies -560.453808 Eh
Sum of electronic and thermal Energies -560.439145 Eh
Sum of electronic and thermal Enthalpies -560.438201 Eh
Sum of electronic and thermal Free Energies -560.495700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3945 2.4419 0.0029 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9516 -85.6868 -89.4338 -0.9467 0.4973 -0.5528

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