GENERAL INFO

Title: 000296046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186540
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: -559.538836906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 2.8104 2.8871 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8353 -95.1409 -83.2819 1.0093 -2.9699 -8.0976

JOB |

Energies

Energy Value Units
SCF Done: -559.538846357 Eh
Zero-point correction 0.263598 Eh
Thermal correction to Energy 0.278392 Eh
Thermal correction to Enthalpy 0.279336 Eh
Thermal correction to Gibbs Free Energy 0.220516 Eh
Sum of electronic and zero-point Energies -559.275249 Eh
Sum of electronic and thermal Energies -559.260454 Eh
Sum of electronic and thermal Enthalpies -559.259510 Eh
Sum of electronic and thermal Free Energies -559.318331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6409 -2.6878 3.0128 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5184 -94.8570 -84.0921 1.7266 2.3138 8.8002

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