GENERAL INFO

Title: 000297711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188947
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: -497.031534567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1584 6.1911 0.5731 6.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5185 -82.3698 -68.3052 8.3783 0.3059 -4.5671

JOB |

Energies

Energy Value Units
SCF Done: -497.031547365 Eh
Zero-point correction 0.197568 Eh
Thermal correction to Energy 0.208212 Eh
Thermal correction to Enthalpy 0.209156 Eh
Thermal correction to Gibbs Free Energy 0.161455 Eh
Sum of electronic and zero-point Energies -496.833979 Eh
Sum of electronic and thermal Energies -496.823335 Eh
Sum of electronic and thermal Enthalpies -496.822391 Eh
Sum of electronic and thermal Free Energies -496.870092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -6.2231 1.0353 6.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8958 -84.2659 -69.0656 6.4602 -0.1591 6.0629

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