GENERAL INFO

Title: 000103875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1
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: -520.290126078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -3.7380 -1.3823 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7803 -81.8464 -79.6800 -12.1073 -7.1219 0.2532

JOB |

Energies

Energy Value Units
SCF Done: -520.290121530 Eh
Zero-point correction 0.236361 Eh
Thermal correction to Energy 0.249511 Eh
Thermal correction to Enthalpy 0.250455 Eh
Thermal correction to Gibbs Free Energy 0.194382 Eh
Sum of electronic and zero-point Energies -520.053761 Eh
Sum of electronic and thermal Energies -520.040611 Eh
Sum of electronic and thermal Enthalpies -520.039667 Eh
Sum of electronic and thermal Free Energies -520.095739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 -3.7588 -1.3371 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2359 -82.8756 -79.6972 -11.7217 -6.8367 0.0425

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