GENERAL INFO

Title: 000220566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.970672532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5126 -0.7781 -0.3165 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1812 -60.0534 -72.5912 1.9876 1.7550 2.0790

JOB |

Energies

Energy Value Units
SCF Done: -442.970628989 Eh
Zero-point correction 0.202357 Eh
Thermal correction to Energy 0.213723 Eh
Thermal correction to Enthalpy 0.214668 Eh
Thermal correction to Gibbs Free Energy 0.164890 Eh
Sum of electronic and zero-point Energies -442.768272 Eh
Sum of electronic and thermal Energies -442.756906 Eh
Sum of electronic and thermal Enthalpies -442.755961 Eh
Sum of electronic and thermal Free Energies -442.805739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4882 -0.9102 0.0054 2.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7238 -59.5475 -73.0413 2.3087 0.0049 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License