GENERAL INFO

Title: 000261474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2
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: -497.046842197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4096 -2.3655 -1.3990 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7039 -72.9009 -69.8584 -6.2056 -5.1976 2.3261

JOB |

Energies

Energy Value Units
SCF Done: -497.046852142 Eh
Zero-point correction 0.199265 Eh
Thermal correction to Energy 0.209457 Eh
Thermal correction to Enthalpy 0.210401 Eh
Thermal correction to Gibbs Free Energy 0.162642 Eh
Sum of electronic and zero-point Energies -496.847587 Eh
Sum of electronic and thermal Energies -496.837396 Eh
Sum of electronic and thermal Enthalpies -496.836451 Eh
Sum of electronic and thermal Free Energies -496.884210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3763 2.4324 1.3400 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9329 -72.9602 -70.0736 6.5806 5.1892 2.2818

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