GENERAL INFO

Title: 000222027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130246
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: -688.523417632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1796 3.9916 2.2168 5.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0616 -114.5667 -90.5792 -3.8379 0.4782 -10.7270

JOB |

Energies

Energy Value Units
SCF Done: -688.523461519 Eh
Zero-point correction 0.248936 Eh
Thermal correction to Energy 0.263844 Eh
Thermal correction to Enthalpy 0.264789 Eh
Thermal correction to Gibbs Free Energy 0.203349 Eh
Sum of electronic and zero-point Energies -688.274526 Eh
Sum of electronic and thermal Energies -688.259617 Eh
Sum of electronic and thermal Enthalpies -688.258673 Eh
Sum of electronic and thermal Free Energies -688.320113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7436 -2.8672 -3.1381 5.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8210 -103.8771 -100.5109 6.2417 2.9384 -15.2291

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