GENERAL INFO

Title: 000094345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2
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: -341.214350653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2703 5.4649 0.1137 6.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1007 -51.3041 -42.9578 6.1994 -5.0503 -0.5333

JOB |

Energies

Energy Value Units
SCF Done: -341.214349686 Eh
Zero-point correction 0.104247 Eh
Thermal correction to Energy 0.112712 Eh
Thermal correction to Enthalpy 0.113656 Eh
Thermal correction to Gibbs Free Energy 0.069933 Eh
Sum of electronic and zero-point Energies -341.110103 Eh
Sum of electronic and thermal Energies -341.101638 Eh
Sum of electronic and thermal Enthalpies -341.100694 Eh
Sum of electronic and thermal Free Energies -341.144416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4304 -5.3577 0.3171 6.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2083 -52.5487 -43.0216 6.0678 4.9145 0.7733

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