GENERAL INFO

Title: 000231556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.922595947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 0.0338 0.0027 0.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9224 -62.7073 -75.9991 -4.7253 0.0056 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -495.922577854 Eh
Zero-point correction 0.177095 Eh
Thermal correction to Energy 0.186995 Eh
Thermal correction to Enthalpy 0.187939 Eh
Thermal correction to Gibbs Free Energy 0.142413 Eh
Sum of electronic and zero-point Energies -495.745483 Eh
Sum of electronic and thermal Energies -495.735583 Eh
Sum of electronic and thermal Enthalpies -495.734639 Eh
Sum of electronic and thermal Free Energies -495.780165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8229 0.0537 0.0027 0.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8517 -62.9273 -75.9989 -4.5339 0.0043 -0.0069

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