GENERAL INFO

Title: 000288309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184248
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: -497.075722984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2393 2.1827 0.7474 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1585 -65.9347 -73.8884 -1.6887 0.8017 -1.0693

JOB |

Energies

Energy Value Units
SCF Done: -497.075706510 Eh
Zero-point correction 0.201776 Eh
Thermal correction to Energy 0.210880 Eh
Thermal correction to Enthalpy 0.211824 Eh
Thermal correction to Gibbs Free Energy 0.167849 Eh
Sum of electronic and zero-point Energies -496.873930 Eh
Sum of electronic and thermal Energies -496.864827 Eh
Sum of electronic and thermal Enthalpies -496.863882 Eh
Sum of electronic and thermal Free Energies -496.907857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2030 2.1952 -0.8159 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5779 -65.8580 -73.9780 1.5406 0.8482 0.8715

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