GENERAL INFO

Title: 000283965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.616164884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9903 -0.0357 1.0785 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4267 -104.0954 -99.4104 6.2939 -4.2385 -0.7302

JOB |

Energies

Energy Value Units
SCF Done: -726.616154775 Eh
Zero-point correction 0.256989 Eh
Thermal correction to Energy 0.271515 Eh
Thermal correction to Enthalpy 0.272460 Eh
Thermal correction to Gibbs Free Energy 0.211632 Eh
Sum of electronic and zero-point Energies -726.359166 Eh
Sum of electronic and thermal Energies -726.344639 Eh
Sum of electronic and thermal Enthalpies -726.343695 Eh
Sum of electronic and thermal Free Energies -726.404523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9318 1.2114 0.2106 3.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6277 -99.7715 -104.6909 -3.7631 -5.9361 0.3160

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