GENERAL INFO

Title: 000145785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -420.994121131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4317 0.0011 0.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1363 -53.5741 -66.8426 0.0003 -1.5175 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -420.994112514 Eh
Zero-point correction 0.184441 Eh
Thermal correction to Energy 0.196188 Eh
Thermal correction to Enthalpy 0.197132 Eh
Thermal correction to Gibbs Free Energy 0.147666 Eh
Sum of electronic and zero-point Energies -420.809671 Eh
Sum of electronic and thermal Energies -420.797925 Eh
Sum of electronic and thermal Enthalpies -420.796980 Eh
Sum of electronic and thermal Free Energies -420.846446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4318 0.0011 0.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0578 -53.6419 -66.9215 -0.0001 0.6492 -0.0001

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