GENERAL INFO

Title: 000190271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.138068828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0413 -0.0013 0.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4304 -53.1371 -78.1662 0.0128 -1.7166 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -651.138075545 Eh
Zero-point correction 0.273299 Eh
Thermal correction to Energy 0.285761 Eh
Thermal correction to Enthalpy 0.286705 Eh
Thermal correction to Gibbs Free Energy 0.234917 Eh
Sum of electronic and zero-point Energies -650.864777 Eh
Sum of electronic and thermal Energies -650.852314 Eh
Sum of electronic and thermal Enthalpies -650.851370 Eh
Sum of electronic and thermal Free Energies -650.903158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7524 0.0000 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3841 -53.0781 -78.2124 0.0000 -0.3207 0.0000

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