GENERAL INFO

Title: 000071035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -723.019039904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7667 -130.9701 -107.1969 -0.0052 0.0002 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -723.019039904 Eh
Zero-point correction 0.188230 Eh
Thermal correction to Energy 0.201503 Eh
Thermal correction to Enthalpy 0.202447 Eh
Thermal correction to Gibbs Free Energy 0.148373 Eh
Sum of electronic and zero-point Energies -722.830810 Eh
Sum of electronic and thermal Energies -722.817537 Eh
Sum of electronic and thermal Enthalpies -722.816593 Eh
Sum of electronic and thermal Free Energies -722.870667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7667 -130.9701 -107.1969 0.0105 0.0002 -0.0104

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