GENERAL INFO

Title: 000291748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181626
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: -559.518999460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 0.1577 -1.6680 1.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4540 -85.0982 -81.6950 -0.4021 -3.2880 0.2079

JOB |

Energies

Energy Value Units
SCF Done: -559.518939289 Eh
Zero-point correction 0.267978 Eh
Thermal correction to Energy 0.280213 Eh
Thermal correction to Enthalpy 0.281157 Eh
Thermal correction to Gibbs Free Energy 0.228833 Eh
Sum of electronic and zero-point Energies -559.250961 Eh
Sum of electronic and thermal Energies -559.238727 Eh
Sum of electronic and thermal Enthalpies -559.237782 Eh
Sum of electronic and thermal Free Energies -559.290107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 -1.4964 -0.7441 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7346 -81.8165 -84.7670 -3.0456 -0.8838 1.1056

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