GENERAL INFO

Title: 000000675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -457.858383424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 3.6827 -0.0001 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7826 -60.0683 -68.8125 10.9265 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -457.858383777 Eh
Zero-point correction 0.170676 Eh
Thermal correction to Energy 0.180056 Eh
Thermal correction to Enthalpy 0.181000 Eh
Thermal correction to Gibbs Free Energy 0.136603 Eh
Sum of electronic and zero-point Energies -457.687708 Eh
Sum of electronic and thermal Energies -457.678328 Eh
Sum of electronic and thermal Enthalpies -457.677384 Eh
Sum of electronic and thermal Free Energies -457.721781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4698 3.6961 0.0001 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3086 -60.8301 -68.8126 -11.1313 0.0004 -0.0004

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