GENERAL INFO

Title: 000141593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -456.573002527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8149 -0.4265 -0.7425 6.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9167 -57.5325 -65.3468 2.3352 3.9862 -5.0133

JOB |

Energies

Energy Value Units
SCF Done: -456.572991538 Eh
Zero-point correction 0.146157 Eh
Thermal correction to Energy 0.155563 Eh
Thermal correction to Enthalpy 0.156507 Eh
Thermal correction to Gibbs Free Energy 0.111082 Eh
Sum of electronic and zero-point Energies -456.426834 Eh
Sum of electronic and thermal Energies -456.417429 Eh
Sum of electronic and thermal Enthalpies -456.416485 Eh
Sum of electronic and thermal Free Energies -456.461910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7957 0.0000 0.9994 6.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7044 -55.0902 -67.6001 -0.0082 4.2645 0.0037

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