GENERAL INFO

Title: 000137946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70600
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: -495.881424623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7009 0.7805 -0.0177 2.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4256 -63.5201 -76.0082 -0.8120 -0.1568 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -495.881425951 Eh
Zero-point correction 0.176338 Eh
Thermal correction to Energy 0.185653 Eh
Thermal correction to Enthalpy 0.186597 Eh
Thermal correction to Gibbs Free Energy 0.140710 Eh
Sum of electronic and zero-point Energies -495.705088 Eh
Sum of electronic and thermal Energies -495.695773 Eh
Sum of electronic and thermal Enthalpies -495.694829 Eh
Sum of electronic and thermal Free Energies -495.740716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 0.8363 -0.0063 2.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8971 -63.5279 -76.0094 -0.5452 -0.0073 0.0239

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