GENERAL INFO

Title: 000294062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185493
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: -559.567621117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5264 0.3678 0.0468 1.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2629 -75.8114 -89.9234 -2.1787 0.1558 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -559.567647344 Eh
Zero-point correction 0.263797 Eh
Thermal correction to Energy 0.277213 Eh
Thermal correction to Enthalpy 0.278157 Eh
Thermal correction to Gibbs Free Energy 0.224961 Eh
Sum of electronic and zero-point Energies -559.303850 Eh
Sum of electronic and thermal Energies -559.290434 Eh
Sum of electronic and thermal Enthalpies -559.289490 Eh
Sum of electronic and thermal Free Energies -559.342686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5391 -0.3104 0.0465 1.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2855 -75.9652 -89.9233 -2.2369 -0.1583 0.0194

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