GENERAL INFO

Title: 000074539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.413133359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5819 -1.0021 -0.7834 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2405 -83.7932 -84.9681 -3.2313 -4.8515 3.4418

JOB |

Energies

Energy Value Units
SCF Done: -596.413138041 Eh
Zero-point correction 0.250337 Eh
Thermal correction to Energy 0.263439 Eh
Thermal correction to Enthalpy 0.264383 Eh
Thermal correction to Gibbs Free Energy 0.207486 Eh
Sum of electronic and zero-point Energies -596.162801 Eh
Sum of electronic and thermal Energies -596.149700 Eh
Sum of electronic and thermal Enthalpies -596.148755 Eh
Sum of electronic and thermal Free Energies -596.205653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5660 1.1739 0.5678 2.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0525 -82.1702 -86.8183 4.4631 4.3931 2.5682

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