GENERAL INFO

Title: 000148403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80255
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: -456.636110649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 4.9125 -0.0001 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9952 -57.0890 -70.0836 5.3173 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -456.636131621 Eh
Zero-point correction 0.148997 Eh
Thermal correction to Energy 0.157633 Eh
Thermal correction to Enthalpy 0.158577 Eh
Thermal correction to Gibbs Free Energy 0.115794 Eh
Sum of electronic and zero-point Energies -456.487135 Eh
Sum of electronic and thermal Energies -456.478499 Eh
Sum of electronic and thermal Enthalpies -456.477555 Eh
Sum of electronic and thermal Free Energies -456.520337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 -4.8598 -0.0001 5.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6521 -57.9839 -70.0837 4.6500 0.0001 0.0000

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