GENERAL INFO

Title: 000101512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 10
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: -930.921053579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0002 0.0223 0.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0558 -92.5268 -113.2411 -32.2344 0.1677 -0.1259

JOB |

Energies

Energy Value Units
SCF Done: -930.921051753 Eh
Zero-point correction 0.172674 Eh
Thermal correction to Energy 0.187050 Eh
Thermal correction to Enthalpy 0.187994 Eh
Thermal correction to Gibbs Free Energy 0.128402 Eh
Sum of electronic and zero-point Energies -930.748377 Eh
Sum of electronic and thermal Energies -930.734002 Eh
Sum of electronic and thermal Enthalpies -930.733058 Eh
Sum of electronic and thermal Free Energies -930.792650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0001 0.0223 0.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8879 -92.6939 -113.2418 -32.4072 0.0281 -0.0053

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