GENERAL INFO

Title: 000013648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -495.920021974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 -1.2036 -0.0544 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6980 -57.8904 -77.5971 0.7128 1.3330 -1.1112

JOB |

Energies

Energy Value Units
SCF Done: -495.919987334 Eh
Zero-point correction 0.177915 Eh
Thermal correction to Energy 0.187919 Eh
Thermal correction to Enthalpy 0.188863 Eh
Thermal correction to Gibbs Free Energy 0.143266 Eh
Sum of electronic and zero-point Energies -495.742072 Eh
Sum of electronic and thermal Energies -495.732068 Eh
Sum of electronic and thermal Enthalpies -495.731124 Eh
Sum of electronic and thermal Free Energies -495.776721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 1.1214 0.0563 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1098 -58.0726 -77.5776 -0.3694 -1.3557 -1.2471

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