GENERAL INFO

Title: 000258690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160817
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: -497.087849013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4744 -0.0147 1.4219 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1049 -64.4519 -77.5740 1.7029 -9.1318 3.3249

JOB |

Energies

Energy Value Units
SCF Done: -497.087844635 Eh
Zero-point correction 0.199646 Eh
Thermal correction to Energy 0.210437 Eh
Thermal correction to Enthalpy 0.211381 Eh
Thermal correction to Gibbs Free Energy 0.162599 Eh
Sum of electronic and zero-point Energies -496.888199 Eh
Sum of electronic and thermal Energies -496.877408 Eh
Sum of electronic and thermal Enthalpies -496.876464 Eh
Sum of electronic and thermal Free Energies -496.925246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 0.1111 1.3701 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6374 -64.3498 -77.9585 1.7634 8.6862 -3.0598

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