GENERAL INFO

Title: prod1-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H7N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -380.047804054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0010 8.1087 8.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4390 -50.8076 -14.0125 0.0003 -0.0034 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -380.047804054 Eh
Zero-point correction 0.128323 Eh
Thermal correction to Energy 0.136544 Eh
Thermal correction to Enthalpy 0.137488 Eh
Thermal correction to Gibbs Free Energy 0.094219 Eh
Sum of electronic and zero-point Energies -379.919481 Eh
Sum of electronic and thermal Energies -379.911260 Eh
Sum of electronic and thermal Enthalpies -379.910316 Eh
Sum of electronic and thermal Free Energies -379.953585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.0010 8.1087 8.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4390 -50.8076 -14.0125 0.0003 -0.0034 0.0116

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