GENERAL INFO

Title: 000206203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.544779022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 -0.0005 0.8065 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1019 -78.0521 -89.6504 -0.0002 0.5062 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -559.544686747 Eh
Zero-point correction 0.268399 Eh
Thermal correction to Energy 0.279670 Eh
Thermal correction to Enthalpy 0.280614 Eh
Thermal correction to Gibbs Free Energy 0.230230 Eh
Sum of electronic and zero-point Energies -559.276287 Eh
Sum of electronic and thermal Energies -559.265016 Eh
Sum of electronic and thermal Enthalpies -559.264072 Eh
Sum of electronic and thermal Free Energies -559.314457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 0.0005 0.8858 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4962 -78.0524 -89.7137 -0.0003 -0.0475 0.0001

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