GENERAL INFO

Title: 000055732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 7
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: -961.419014192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 4.4233 0.0156 4.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9222 -101.5917 -136.5845 28.3593 -0.0778 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -961.419014816 Eh
Zero-point correction 0.265995 Eh
Thermal correction to Energy 0.282218 Eh
Thermal correction to Enthalpy 0.283162 Eh
Thermal correction to Gibbs Free Energy 0.221901 Eh
Sum of electronic and zero-point Energies -961.153020 Eh
Sum of electronic and thermal Energies -961.136797 Eh
Sum of electronic and thermal Enthalpies -961.135853 Eh
Sum of electronic and thermal Free Energies -961.197113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6213 -4.4281 0.0156 4.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6155 -102.3335 -136.5845 28.7330 0.0763 -0.0099

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