GENERAL INFO

Title: prod0-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H6N
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: -324.714448420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0009 5.0891 5.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6419 -47.1361 -1.6304 0.0000 -0.0030 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -324.714448420 Eh
Zero-point correction 0.111033 Eh
Thermal correction to Energy 0.117731 Eh
Thermal correction to Enthalpy 0.118675 Eh
Thermal correction to Gibbs Free Energy 0.080296 Eh
Sum of electronic and zero-point Energies -324.603416 Eh
Sum of electronic and thermal Energies -324.596717 Eh
Sum of electronic and thermal Enthalpies -324.595773 Eh
Sum of electronic and thermal Free Energies -324.634152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0009 5.0891 5.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6419 -47.1361 -1.6304 0.0000 -0.0030 -0.0045

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