GENERAL INFO

Title: 000170516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1085.41680873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2776 -158.8781 -140.2876 20.4207 0.0289 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1085.41679926 Eh
Zero-point correction 0.235889 Eh
Thermal correction to Energy 0.254407 Eh
Thermal correction to Enthalpy 0.255352 Eh
Thermal correction to Gibbs Free Energy 0.185905 Eh
Sum of electronic and zero-point Energies -1085.180911 Eh
Sum of electronic and thermal Energies -1085.162392 Eh
Sum of electronic and thermal Enthalpies -1085.161448 Eh
Sum of electronic and thermal Free Energies -1085.230895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 0.0113 0.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8086 -159.3473 -140.2876 19.6116 0.0316 -0.0293

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