GENERAL INFO

Title: 000139106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71538
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: -456.630400411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 2.3208 0.0008 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6882 -53.6343 -70.0093 10.3841 0.0036 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -456.630396669 Eh
Zero-point correction 0.149501 Eh
Thermal correction to Energy 0.156952 Eh
Thermal correction to Enthalpy 0.157896 Eh
Thermal correction to Gibbs Free Energy 0.116972 Eh
Sum of electronic and zero-point Energies -456.480896 Eh
Sum of electronic and thermal Energies -456.473445 Eh
Sum of electronic and thermal Enthalpies -456.472501 Eh
Sum of electronic and thermal Free Energies -456.513425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 -2.3258 0.0008 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3529 -54.0373 -70.0093 10.3988 -0.0037 -0.0011

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