GENERAL INFO

Title: 000111604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88413
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: -651.135137324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2517 0.0001 0.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
73.9580 -59.3295 -85.5388 -0.0035 8.6845 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -651.135131625 Eh
Zero-point correction 0.270142 Eh
Thermal correction to Energy 0.284281 Eh
Thermal correction to Enthalpy 0.285225 Eh
Thermal correction to Gibbs Free Energy 0.225247 Eh
Sum of electronic and zero-point Energies -650.864990 Eh
Sum of electronic and thermal Energies -650.850850 Eh
Sum of electronic and thermal Enthalpies -650.849906 Eh
Sum of electronic and thermal Free Energies -650.909885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1203 0.0000 0.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
74.1840 -59.3347 -85.7652 0.0001 -6.2666 0.0002

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