GENERAL INFO

Title: 000078799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1010.79219101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.7652 -0.0317 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7721 -94.4232 -133.6701 -0.0007 -0.0021 0.5778

JOB |

Energies

Energy Value Units
SCF Done: -1010.79218992 Eh
Zero-point correction 0.254363 Eh
Thermal correction to Energy 0.272967 Eh
Thermal correction to Enthalpy 0.273911 Eh
Thermal correction to Gibbs Free Energy 0.206563 Eh
Sum of electronic and zero-point Energies -1010.537827 Eh
Sum of electronic and thermal Energies -1010.519223 Eh
Sum of electronic and thermal Enthalpies -1010.518279 Eh
Sum of electronic and thermal Free Energies -1010.585627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7655 0.0051 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7720 -94.6019 -133.6784 0.0000 -0.0007 0.0032

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