GENERAL INFO

Title: 000203391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -419.786538189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 0.0022 -2.1465 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6923 -56.4693 -61.9971 0.0032 -1.5399 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -419.786533625 Eh
Zero-point correction 0.163321 Eh
Thermal correction to Energy 0.171453 Eh
Thermal correction to Enthalpy 0.172397 Eh
Thermal correction to Gibbs Free Energy 0.130279 Eh
Sum of electronic and zero-point Energies -419.623213 Eh
Sum of electronic and thermal Energies -419.615080 Eh
Sum of electronic and thermal Enthalpies -419.614136 Eh
Sum of electronic and thermal Free Energies -419.656254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1691 -0.0028 1.9829 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2088 -56.4687 -62.3885 -0.0019 0.0443 0.0047

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