GENERAL INFO

Title: 000211060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.546661188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5634 4.4379 -1.6660 5.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8241 -110.3503 -94.4992 -6.4049 0.5253 7.6983

JOB |

Energies

Energy Value Units
SCF Done: -688.546681340 Eh
Zero-point correction 0.247860 Eh
Thermal correction to Energy 0.263214 Eh
Thermal correction to Enthalpy 0.264158 Eh
Thermal correction to Gibbs Free Energy 0.204456 Eh
Sum of electronic and zero-point Energies -688.298821 Eh
Sum of electronic and thermal Energies -688.283467 Eh
Sum of electronic and thermal Enthalpies -688.282523 Eh
Sum of electronic and thermal Free Energies -688.342225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8376 -4.0990 2.0455 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5478 -109.3776 -96.3628 3.8948 0.0561 9.4612

Report data Creative Commons License
This HTML file Creative Commons License