GENERAL INFO

Title: 000205988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.387809419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8676 -2.3130 0.6566 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3350 -95.5159 -99.8147 -5.4047 -1.1198 -6.2192

JOB |

Energies

Energy Value Units
SCF Done: -687.387760110 Eh
Zero-point correction 0.228814 Eh
Thermal correction to Energy 0.241972 Eh
Thermal correction to Enthalpy 0.242916 Eh
Thermal correction to Gibbs Free Energy 0.189106 Eh
Sum of electronic and zero-point Energies -687.158947 Eh
Sum of electronic and thermal Energies -687.145788 Eh
Sum of electronic and thermal Enthalpies -687.144844 Eh
Sum of electronic and thermal Free Energies -687.198654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8354 -2.4254 -0.1355 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6325 -91.9690 -103.4799 -4.8235 -1.7514 -3.5295

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