GENERAL INFO

Title: 000095122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -885.349911721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5529 1.3367 -0.2477 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4881 -108.6315 -112.9591 -9.3010 0.3082 -0.6310

JOB |

Energies

Energy Value Units
SCF Done: -885.349917879 Eh
Zero-point correction 0.254029 Eh
Thermal correction to Energy 0.270382 Eh
Thermal correction to Enthalpy 0.271326 Eh
Thermal correction to Gibbs Free Energy 0.210843 Eh
Sum of electronic and zero-point Energies -885.095889 Eh
Sum of electronic and thermal Energies -885.079536 Eh
Sum of electronic and thermal Enthalpies -885.078592 Eh
Sum of electronic and thermal Free Energies -885.139075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5396 -1.3692 0.2028 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1217 -108.8011 -113.0115 9.0986 -0.2643 -0.4671

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