GENERAL INFO

Title: 000287237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2
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: -420.967631510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9008 -0.9924 -0.9327 6.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9361 -52.3047 -60.8674 -1.9081 0.9251 3.2385

JOB |

Energies

Energy Value Units
SCF Done: -420.967634047 Eh
Zero-point correction 0.185318 Eh
Thermal correction to Energy 0.195974 Eh
Thermal correction to Enthalpy 0.196918 Eh
Thermal correction to Gibbs Free Energy 0.150161 Eh
Sum of electronic and zero-point Energies -420.782316 Eh
Sum of electronic and thermal Energies -420.771660 Eh
Sum of electronic and thermal Enthalpies -420.770716 Eh
Sum of electronic and thermal Free Energies -420.817473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9448 1.1474 -0.1129 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9909 -51.3171 -61.8138 -1.5936 -0.0301 -0.2175

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